1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

C29H47N4O3+ — CID 67519817

IUPAC1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CC[N+](C)(C)CC1
InChIInChI=1S/C29H46N4O3/c1-29(2,28(36)31-16-18-33(3,4)19-17-31)30-26(34)24-20-23-14-10-5-6-11-15-25(23)32(27(24)35)21-22-12-8-7-9-13-22/h20,22H,5-19,21H2,1-4H3/p+1
InChIKeyJSURSWRVLFAWTF-UHFFFAOYSA-O
MW499.72 g/mol
LogP3.51
Rot. Bonds5

About 1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide

1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (PubChem CID 67519817) has the molecular formula C29H47N4O3+ and a molecular weight of 499.72 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
PubChem CID67519817
Molecular FormulaC29H47N4O3+
Molecular Weight499.72 g/mol
Exact Mass499.36
IUPAC Name1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide
SMILESCC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CC[N+](C)(C)CC1
InChIInChI=1S/C29H46N4O3/c1-29(2,28(36)31-16-18-33(3,4)19-17-31)30-26(34)24-20-23-14-10-5-6-11-15-25(23)32(27(24)35)21-22-12-8-7-9-13-22/h20,22H,5-19,21H2,1-4H3/p+1
InChIKeyJSURSWRVLFAWTF-UHFFFAOYSA-O
XLogP3.51
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.72
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The IUPAC name of 1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide (CID 67519817) is 1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide.
What is the SMILES notation for 1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The canonical SMILES for 1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is CC(C)(NC(=O)c1cc2c(n(CC3CCCCC3)c1=O)CCCCCC2)C(=O)N1CC[N+](C)(C)CC1.
What is the InChIKey of 1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
The InChIKey is JSURSWRVLFAWTF-UHFFFAOYSA-O. The full InChI is InChI=1S/C29H46N4O3/c1-29(2,28(36)31-16-18-33(3,4)19-17-31)30-26(34)24-20-23-14-10-5-6-11-15-25(23)32(27(24)35)21-22-12-8-7-9-13-22/h20,22H,5-19,21H2,1-4H3/p+1.
What are the key properties of 1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide?
1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide has a molecular weight of 499.72 g/mol, XLogP of 3.51, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-[1-(4,4-dimethylpiperazin-4-ium-1-yl)-2-methyl-1-oxopropan-2-yl]-2-oxo-5,6,7,8,9,10-hexahydrocycloocta[b]pyridine-3-carboxamide is sourced from PubChem (CID 67519817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).