1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate

C104H120N20O15 — CID 159547561

About 1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate

1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate (PubChem CID 159547561) has the molecular formula C104H120N20O15 and a molecular weight of 1890.23 g/mol. Its IUPAC name is 1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: 1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
• PubChem CID: 159547561
• Molecular Formula: C104H120N20O15
• Molecular Weight: 1890.23 g/mol
• Exact Mass: 1888.92
• IUPAC Name: 1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate
• SMILES: CC(C)[C@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.CCCCn1nc2c(N)nc3ccccc3c2c1Cc1ccc(CN)cc1.CCCCn1nc2c(N)nc3ccccc3c2c1Cc1ccc(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc2)cc1
• InChI: InChI=1S/C56H62N10O7.C26H33N5O8.C22H25N5/c1-4-5-29-66-47(48-43-17-10-11-18-45(43)62-51(57)50(48)65-66)30-35-20-22-36(23-21-35)31-60-55(70)72-32-37-24-26-38(27-25-37)61-52(67)46(19-12-28-59-54(58)69)63-53(68)49(34(2)3)64-56(71)73-33-44-41-15-8-6-13-39(41)40-14-7-9-16-42(40)44;1-16(2)17(3)23(32)30-22(5-4-14-28-25(27)34)24(33)29-19-8-6-18(7-9-19)15-38-26(35)39-21-12-10-20(11-13-21)31(36)37;1-2-3-12-27-19(13-15-8-10-16(14-23)11-9-15)20-17-6-4-5-7-18(17)25-22(24)21(20)26-27/h6-11,13-18,20-27,34,44,46,49H,4-5,12,19,28-33H2,1-3H3,(H2,57,62)(H,60,70)(H,61,67)(H,63,68)(H,64,71)(H3,58,59,69);6-13,16-17,22H,4-5,14-15H2,1-3H3,(H,29,33)(H,30,32)(H3,27,28,34);4-11H,2-3,12-14,23H2,1H3,(H2,24,25)/t46-,49-;17-,22-;/m00./s1
• InChIKey: MEZIGURVZSTXKJ-FXQYQASTSA-N
• XLogP: 15.91
• TPSA: 521.45 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 24
• Rotatable Bonds: 40
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1890.23
LogP ≤ 5	15.91
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenyl_carbonate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?

The IUPAC name of 1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate (CID 159547561) is 1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate.

What is the SMILES notation for 1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?

The canonical SMILES for 1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate is CC(C)[C@H](C)C(=O)N[C@@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc1.CCCCn1nc2c(N)nc3ccccc3c2c1Cc1ccc(CN)cc1.CCCCn1nc2c(N)nc3ccccc3c2c1Cc1ccc(CNC(=O)OCc2ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(C)C)cc2)cc1.

What is the InChIKey of 1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?

The InChIKey is MEZIGURVZSTXKJ-FXQYQASTSA-N. The full InChI is InChI=1S/C56H62N10O7.C26H33N5O8.C22H25N5/c1-4-5-29-66-47(48-43-17-10-11-18-45(43)62-51(57)50(48)65-66)30-35-20-22-36(23-21-35)31-60-55(70)72-32-37-24-26-38(27-25-37)61-52(67)46(19-12-28-59-54(58)69)63-53(68)49(34(2)3)64-56(71)73-33-44-41-15-8-6-13-39(41)40-14-7-9-16-42(40)44;1-16(2)17(3)23(32)30-22(5-4-14-28-25(27)34)24(33)29-19-8-6-18(7-9-19)15-38-26(35)39-21-12-10-20(11-13-21)31(36)37;1-2-3-12-27-19(13-15-8-10-16(14-23)11-9-15)20-17-6-4-5-7-18(17)25-22(24)21(20)26-27/h6-11,13-18,20-27,34,44,46,49H,4-5,12,19,28-33H2,1-3H3,(H2,57,62)(H,60,70)(H,61,67)(H,63,68)(H,64,71)(H3,58,59,69);6-13,16-17,22H,4-5,14-15H2,1-3H3,(H,29,33)(H,30,32)(H3,27,28,34);4-11H,2-3,12-14,23H2,1H3,(H2,24,25)/t46-,49-;17-,22-;/m00./s1.

What are the key properties of 1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate?

1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate has a molecular weight of 1890.23 g/mol, XLogP of 15.91, 40 rotatable bonds, 13 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[4-(aminomethyl)phenyl]methyl]-2-butylpyrazolo[3,4-c]quinolin-4-amine;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2,3-dimethylbutanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate;[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl N-[[4-[(4-amino-2-butylpyrazolo[3,4-c]quinolin-1-yl)methyl]phenyl]methyl]carbamate is sourced from PubChem (CID 159547561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).