N-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide

C39H46N6O2 — CID 15654583

IUPACN-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc2cc3c(nc2n1)C1C2CC4C(c5cc6ccc(NC(=O)CCCCCCC)nc6nc5C41)C32
InChIInChI=1S/C39H46N6O2/c1-3-5-7-9-11-13-30(46)40-28-17-15-22-19-26-32-24-21-25-33(32)27-20-23-16-18-29(41-31(47)14-12-10-8-6-4-2)43-39(23)45-37(27)35(25)34(24)36(26)44-38(22)42-28/h15-20,24-25,32-35H,3-14,21H2,1-2H3,(H,40,42,44,46)(H,41,43,45,47)
InChIKeyCITFWUURUFTXRR-UHFFFAOYSA-N
MW630.84 g/mol
LogP8.88
Rot. Bonds14

About N-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide

N-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide (PubChem CID 15654583) has the molecular formula C39H46N6O2 and a molecular weight of 630.84 g/mol. Its IUPAC name is N-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide.

Molecular Properties

Compound NameN-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide
PubChem CID15654583
Molecular FormulaC39H46N6O2
Molecular Weight630.84 g/mol
Exact Mass630.37
IUPAC NameN-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide
SMILESCCCCCCCC(=O)Nc1ccc2cc3c(nc2n1)C1C2CC4C(c5cc6ccc(NC(=O)CCCCCCC)nc6nc5C41)C32
InChIInChI=1S/C39H46N6O2/c1-3-5-7-9-11-13-30(46)40-28-17-15-22-19-26-32-24-21-25-33(32)27-20-23-16-18-29(41-31(47)14-12-10-8-6-4-2)43-39(23)45-37(27)35(25)34(24)36(26)44-38(22)42-28/h15-20,24-25,32-35H,3-14,21H2,1-2H3,(H,40,42,44,46)(H,41,43,45,47)
InChIKeyCITFWUURUFTXRR-UHFFFAOYSA-N
XLogP8.88
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 58.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide with MolForge

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Related Compounds

N-[6-(tridecanoylamino)-2-pyridinyl]tridecanamide
CID 11038419
N-[6-(undecanoylamino)-2-pyridinyl]dodecanamide
CID 101442784
(Z)-N-quinolin-2-yloctadec-9-enamide
CID 145189390
N-(5-bromo-6-methyl-2-pyridinyl)nonanamide
CID 79048735
heptane;7-methyl-1,8-naphthyridin-2-amine;N-(7-methyl-1,8-naphthyridin-2-yl)-3-[[3-[(7-methyl-1,8-naphthyridin-2-yl)amino]-3-oxopropyl]amino]propanamide
CID 158365975
N-(6-fluoro-2-pyridinyl)octanamide
CID 104820556
N-[4-(icosanoylamino)phenyl]icosanamide
CID 101291044
N-(7-chloro-1,8-naphthyridin-2-yl)butanamide
CID 102404571
N-(5-methyl-1H-pyrazol-3-yl)nonanamide
CID 47289748
N-(4,6-dimethyl-2-pyridinyl)nonanamide
CID 4047413
2-N-[6-(undecanoylamino)-2-pyridinyl]-6-N-[6-[[6-[[6-(undecanoylamino)-2-pyridinyl]carbamoyl]pyridine-2-carbonyl]amino]-2-pyridinyl]pyridine-2,6-dicarboxamide
CID 101146659
N-(4-methyl-2-pyridinyl)undecanamide
CID 3659858

Frequently Asked Questions

What is the IUPAC name of N-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide?
The IUPAC name of N-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide (CID 15654583) is N-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide.
What is the SMILES notation for N-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide?
The canonical SMILES for N-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide is CCCCCCCC(=O)Nc1ccc2cc3c(nc2n1)C1C2CC4C(c5cc6ccc(NC(=O)CCCCCCC)nc6nc5C41)C32.
What is the InChIKey of N-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide?
The InChIKey is CITFWUURUFTXRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H46N6O2/c1-3-5-7-9-11-13-30(46)40-28-17-15-22-19-26-32-24-21-25-33(32)27-20-23-16-18-29(41-31(47)14-12-10-8-6-4-2)43-39(23)45-37(27)35(25)34(24)36(26)44-38(22)42-28/h15-20,24-25,32-35H,3-14,21H2,1-2H3,(H,40,42,44,46)(H,41,43,45,47).
What are the key properties of N-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide?
N-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide has a molecular weight of 630.84 g/mol, XLogP of 8.88, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[23-(octanoylamino)-4,6,24,26-tetrazaoctacyclo[14.11.0.02,14.03,12.05,10.013,17.018,27.020,25]heptacosa-3(12),4,6,8,10,18(27),19,21,23,25-decaen-7-yl]octanamide is sourced from PubChem (CID 15654583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).