3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid

C32H25N3O5 — CID 126554107

IUPAC3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid
SMILESCc1c2n(c3ccc(C(=O)N[C@@H](C)c4ccc([N+](=O)[O-])cc4)cc13)Cc1ccccc1-c1ccc(C(=O)O)c-2c1
InChIInChI=1S/C32H25N3O5/c1-18-27-16-22(31(36)33-19(2)20-7-11-24(12-8-20)35(39)40)10-14-29(27)34-17-23-5-3-4-6-25(23)21-9-13-26(32(37)38)28(15-21)30(18)34/h3-16,19H,17H2,1-2H3,(H,33,36)(H,37,38)/t19-/m0/s1
InChIKeyZRRHEMBDPYGOJY-IBGZPJMESA-N
MW531.57 g/mol
LogP6.74
Rot. Bonds5

About 3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid

3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid (PubChem CID 126554107) has the molecular formula C32H25N3O5 and a molecular weight of 531.57 g/mol. Its IUPAC name is 3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid.

Molecular Properties

Compound Name3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid
PubChem CID126554107
Molecular FormulaC32H25N3O5
Molecular Weight531.57 g/mol
Exact Mass531.18
IUPAC Name3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid
SMILESCc1c2n(c3ccc(C(=O)N[C@@H](C)c4ccc([N+](=O)[O-])cc4)cc13)Cc1ccccc1-c1ccc(C(=O)O)c-2c1
InChIInChI=1S/C32H25N3O5/c1-18-27-16-22(31(36)33-19(2)20-7-11-24(12-8-20)35(39)40)10-14-29(27)34-17-23-5-3-4-6-25(23)21-9-13-26(32(37)38)28(15-21)30(18)34/h3-16,19H,17H2,1-2H3,(H,33,36)(H,37,38)/t19-/m0/s1
InChIKeyZRRHEMBDPYGOJY-IBGZPJMESA-N
XLogP6.74
TPSA114.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.57
LogP ≤ 56.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid?
The IUPAC name of 3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid (CID 126554107) is 3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid.
What is the SMILES notation for 3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid?
The canonical SMILES for 3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid is Cc1c2n(c3ccc(C(=O)N[C@@H](C)c4ccc([N+](=O)[O-])cc4)cc13)Cc1ccccc1-c1ccc(C(=O)O)c-2c1.
What is the InChIKey of 3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid?
The InChIKey is ZRRHEMBDPYGOJY-IBGZPJMESA-N. The full InChI is InChI=1S/C32H25N3O5/c1-18-27-16-22(31(36)33-19(2)20-7-11-24(12-8-20)35(39)40)10-14-29(27)34-17-23-5-3-4-6-25(23)21-9-13-26(32(37)38)28(15-21)30(18)34/h3-16,19H,17H2,1-2H3,(H,33,36)(H,37,38)/t19-/m0/s1.
What are the key properties of 3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid?
3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid has a molecular weight of 531.57 g/mol, XLogP of 6.74, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-6-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]-10-azapentacyclo[16.3.1.02,10.04,9.012,17]docosa-1(21),2,4(9),5,7,12,14,16,18(22),19-decaene-21-carboxylic acid is sourced from PubChem (CID 126554107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).