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

C32H33N7O2 — CID 167340787

IUPACN-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2c(C)c(C(=O)NC3CCC(N)CC3)n(Cc3cc(Oc4ncccn4)cc4ccccc34)c2c1
InChIInChI=1S/C32H33N7O2/c1-19-26-12-7-21(30(34)35)17-28(26)39(29(19)31(40)38-24-10-8-23(33)9-11-24)18-22-16-25(41-32-36-13-4-14-37-32)15-20-5-2-3-6-27(20)22/h2-7,12-17,23-24H,8-11,18,33H2,1H3,(H3,34,35)(H,38,40)
InChIKeyQGHVHPQMDZQXPY-UHFFFAOYSA-N
MW547.66 g/mol
LogP5.02
Rot. Bonds7

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

N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide (PubChem CID 167340787) has the molecular formula C32H33N7O2 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide.

Molecular Properties

Compound NameN-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
PubChem CID167340787
Molecular FormulaC32H33N7O2
Molecular Weight547.66 g/mol
Exact Mass547.27
IUPAC NameN-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
SMILES[H]/N=C(\N)c1ccc2c(C)c(C(=O)NC3CCC(N)CC3)n(Cc3cc(Oc4ncccn4)cc4ccccc34)c2c1
InChIInChI=1S/C32H33N7O2/c1-19-26-12-7-21(30(34)35)17-28(26)39(29(19)31(40)38-24-10-8-23(33)9-11-24)18-22-16-25(41-32-36-13-4-14-37-32)15-20-5-2-3-6-27(20)22/h2-7,12-17,23-24H,8-11,18,33H2,1H3,(H3,34,35)(H,38,40)
InChIKeyQGHVHPQMDZQXPY-UHFFFAOYSA-N
XLogP5.02
TPSA144.93 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.66
LogP ≤ 55.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-amino-N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341292
6-carbamimidoyl-N-(2-oxopiperidin-4-yl)-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide
CID 147746992
[4-[[2-[(4-aminocyclohexyl)carbamoyl]-6-carbamimidoylindol-1-yl]methyl]naphthalen-2-yl] 4-methylbenzenesulfonate
CID 167340916
1-(methoxycarbonylamino)propan-2-yl 6-carbamimidoyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxylate
CID 167341161
N-(4-aminocyclohexyl)-6-carbamimidoyl-1-(naphthalen-1-ylmethyl)indole-3-carboxamide
CID 167341024
6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
N-cyclopentyl-1-ethyl-3-methylindole-2-carboxamide
CID 110497379
ethyl N-[2-[(4-aminocyclohexyl)carbamoyl]-6-(N'-hydroxycarbamimidoyl)-1-[(4-phenoxyphenyl)methyl]indol-3-yl]carbamate
CID 174040782
N-(4-aminocyclohexyl)-3-(4-carbamimidoylphenoxy)-5-[4-(dimethylcarbamoyl)phenoxy]benzamide
CID 66818648
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-[4-(pyridine-2-carbonylamino)phenyl]indole-2-carboxamide
CID 147392136
6-carbamimidoyl-N-[4-(methanesulfonamido)cyclohexyl]-1-(naphthalen-1-ylmethyl)pyrrolo[2,3-b]pyridine-2-carboxamide
CID 167341226
6-carbamimidoyl-1-(naphthalen-1-ylmethyl)-N-(2-piperidin-1-ylethyl)indole-2-carboxamide
CID 147984686

Frequently Asked Questions

What is the IUPAC name of N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide?
The IUPAC name of N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide (CID 167340787) is N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide.
What is the SMILES notation for N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide?
The canonical SMILES for N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide is [H]/N=C(\N)c1ccc2c(C)c(C(=O)NC3CCC(N)CC3)n(Cc3cc(Oc4ncccn4)cc4ccccc34)c2c1.
What is the InChIKey of N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide?
The InChIKey is QGHVHPQMDZQXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N7O2/c1-19-26-12-7-21(30(34)35)17-28(26)39(29(19)31(40)38-24-10-8-23(33)9-11-24)18-22-16-25(41-32-36-13-4-14-37-32)15-20-5-2-3-6-27(20)22/h2-7,12-17,23-24H,8-11,18,33H2,1H3,(H3,34,35)(H,38,40).
What are the key properties of N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide?
N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide has a molecular weight of 547.66 g/mol, XLogP of 5.02, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminocyclohexyl)-6-carbamimidoyl-3-methyl-1-[(3-pyrimidin-2-yloxynaphthalen-1-yl)methyl]indole-2-carboxamide is sourced from PubChem (CID 167340787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).