N-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide

C34H43N7O4 — CID 122484337

IUPACN-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide
SMILESCN(C)CCCOc1ccc(-c2cccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CN)CC3)c3ccc4c(=O)[nH][nH]c4c3)c2)cn1
InChIInChI=1S/C34H43N7O4/c1-40(2)15-4-16-45-31-14-11-26(21-37-31)25-6-3-5-23(17-25)18-30(32(36)42)41(34(44)24-9-7-22(20-35)8-10-24)27-12-13-28-29(19-27)38-39-33(28)43/h3,5-6,11-14,17,19,21-22,24,30H,4,7-10,15-16,18,20,35H2,1-2H3,(H2,36,42)(H2,38,39,43)/t22?,24?,30-/m0/s1
InChIKeyBDWAFLHKELVHJE-XUOXIDSFSA-N
MW613.76 g/mol
LogP3.44
Rot. Bonds13

About N-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide

N-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide (PubChem CID 122484337) has the molecular formula C34H43N7O4 and a molecular weight of 613.76 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide
PubChem CID122484337
Molecular FormulaC34H43N7O4
Molecular Weight613.76 g/mol
Exact Mass613.34
IUPAC NameN-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide
SMILESCN(C)CCCOc1ccc(-c2cccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CN)CC3)c3ccc4c(=O)[nH][nH]c4c3)c2)cn1
InChIInChI=1S/C34H43N7O4/c1-40(2)15-4-16-45-31-14-11-26(21-37-31)25-6-3-5-23(17-25)18-30(32(36)42)41(34(44)24-9-7-22(20-35)8-10-24)27-12-13-28-29(19-27)38-39-33(28)43/h3,5-6,11-14,17,19,21-22,24,30H,4,7-10,15-16,18,20,35H2,1-2H3,(H2,36,42)(H2,38,39,43)/t22?,24?,30-/m0/s1
InChIKeyBDWAFLHKELVHJE-XUOXIDSFSA-N
XLogP3.44
TPSA163.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.76
LogP ≤ 53.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide (CID 122484337) is N-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide is CN(C)CCCOc1ccc(-c2cccc(C[C@@H](C(N)=O)N(C(=O)C3CCC(CN)CC3)c3ccc4c(=O)[nH][nH]c4c3)c2)cn1.
What is the InChIKey of N-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide?
The InChIKey is BDWAFLHKELVHJE-XUOXIDSFSA-N. The full InChI is InChI=1S/C34H43N7O4/c1-40(2)15-4-16-45-31-14-11-26(21-37-31)25-6-3-5-23(17-25)18-30(32(36)42)41(34(44)24-9-7-22(20-35)8-10-24)27-12-13-28-29(19-27)38-39-33(28)43/h3,5-6,11-14,17,19,21-22,24,30H,4,7-10,15-16,18,20,35H2,1-2H3,(H2,36,42)(H2,38,39,43)/t22?,24?,30-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide?
N-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide has a molecular weight of 613.76 g/mol, XLogP of 3.44, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-[3-[6-[3-(dimethylamino)propoxy]-3-pyridinyl]phenyl]-1-oxopropan-2-yl]-4-(aminomethyl)-N-(3-oxo-1,2-dihydroindazol-6-yl)cyclohexane-1-carboxamide is sourced from PubChem (CID 122484337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).