6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide

C30H27N7O3 — CID 147746992

IUPAC6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NC3CCNC(=O)C3)n(Cc3cc(Oc4ncccn4)cc4ccccc34)c2c1
InChIInChI=1S/C30H27N7O3/c31-28(32)20-7-6-19-14-26(29(39)36-22-8-11-33-27(38)16-22)37(25(19)15-20)17-21-13-23(40-30-34-9-3-10-35-30)12-18-4-1-2-5-24(18)21/h1-7,9-10,12-15,22H,8,11,16-17H2,(H3,31,32)(H,33,38)(H,36,39)
InChIKeyHBLWOTYZTWHYJB-UHFFFAOYSA-N
MW533.59 g/mol
LogP3.72
Rot. Bonds7

About 6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide

6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide (PubChem CID 147746992) has the molecular formula C30H27N7O3 and a molecular weight of 533.59 g/mol. Its IUPAC name is 6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide.

Molecular Properties

Compound Name6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
PubChem CID147746992
Molecular FormulaC30H27N7O3
Molecular Weight533.59 g/mol
Exact Mass533.22
IUPAC Name6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2cc(C(=O)NC3CCNC(=O)C3)n(Cc3cc(Oc4ncccn4)cc4ccccc34)c2c1
InChIInChI=1S/C30H27N7O3/c31-28(32)20-7-6-19-14-26(29(39)36-22-8-11-33-27(38)16-22)37(25(19)15-20)17-21-13-23(40-30-34-9-3-10-35-30)12-18-4-1-2-5-24(18)21/h1-7,9-10,12-15,22H,8,11,16-17H2,(H3,31,32)(H,33,38)(H,36,39)
InChIKeyHBLWOTYZTWHYJB-UHFFFAOYSA-N
XLogP3.72
TPSA148.01 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 53.72
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
CID 167340787
1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate
CID 167341161
[4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 167340916
6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide
CID 147392136
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686
1-[(3-benzylnaphthalen-1-yl)methyl]-6-carbamimidoylindole-2-carboxylic acid
CID 167340909
6-carbamimidoyl-1-[[4-(dimethylcarbamoyl)phenyl]methyl]-N-(4-methylcyclohexyl)indole-2-carboxamide
CID 146459930
2-methylpropyl N-[2-[(1-methylpiperidin-4-yl)carbamoyl]-1-(naphthalen-1-ylmethyl)indole-6-carboximidoyl]carbamate
CID 174040770
tert-butyl 4-[[[6-carbamimidoyl-1-(naphthalen-2-ylmethyl)indole-2-carbonyl]amino]methyl]piperidine-1-carboxylate
CID 146460523
6-[(Z)-N'-hydroxycarbamimidoyl]-1-[(3-phenoxynaphthalen-1-yl)methyl]indole-2-carboxylic acid
CID 167341207
3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341292

Frequently Asked Questions

What is the IUPAC name of 6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide?
The IUPAC name of 6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide (CID 147746992) is 6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide.
What is the SMILES notation for 6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide?
The canonical SMILES for 6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1ccc2cc(C(=O)NC3CCNC(=O)C3)n(Cc3cc(Oc4ncccn4)cc4ccccc34)c2c1.
What is the InChIKey of 6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide?
The InChIKey is HBLWOTYZTWHYJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27N7O3/c31-28(32)20-7-6-19-14-26(29(39)36-22-8-11-33-27(38)16-22)37(25(19)15-20)17-21-13-23(40-30-34-9-3-10-35-30)12-18-4-1-2-5-24(18)21/h1-7,9-10,12-15,22H,8,11,16-17H2,(H3,31,32)(H,33,38)(H,36,39).
What are the key properties of 6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide?
6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide has a molecular weight of 533.59 g/mol, XLogP of 3.72, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide is sourced from PubChem (CID 147746992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).