3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid

C29H38N6O2 — CID 23884270

IUPAC3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)C1CCCCC1)c1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C29H38N6O2/c1-3-5-17-35-29(31-32-33-35)28(30-24(19-27(36)37)20-11-7-6-8-12-20)21-15-16-26-23(18-21)22-13-9-10-14-25(22)34(26)4-2/h9-10,13-16,18,20,24,28,30H,3-8,11-12,17,19H2,1-2H3,(H,36,37)
InChIKeyHXCMLQVLRHVTDV-UHFFFAOYSA-N
MW502.66 g/mol
LogP5.70
Rot. Bonds11

About 3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid

3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid (PubChem CID 23884270) has the molecular formula C29H38N6O2 and a molecular weight of 502.66 g/mol. Its IUPAC name is 3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid.

Molecular Properties

Compound Name3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid
PubChem CID23884270
Molecular FormulaC29H38N6O2
Molecular Weight502.66 g/mol
Exact Mass502.31
IUPAC Name3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid
SMILESCCCCn1nnnc1C(NC(CC(=O)O)C1CCCCC1)c1ccc2c(c1)c1ccccc1n2CC
InChIInChI=1S/C29H38N6O2/c1-3-5-17-35-29(31-32-33-35)28(30-24(19-27(36)37)20-11-7-6-8-12-20)21-15-16-26-23(18-21)22-13-9-10-14-25(22)34(26)4-2/h9-10,13-16,18,20,24,28,30H,3-8,11-12,17,19H2,1-2H3,(H,36,37)
InChIKeyHXCMLQVLRHVTDV-UHFFFAOYSA-N
XLogP5.70
TPSA97.86 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.66
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid?
The IUPAC name of 3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid (CID 23884270) is 3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid.
What is the SMILES notation for 3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid?
The canonical SMILES for 3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid is CCCCn1nnnc1C(NC(CC(=O)O)C1CCCCC1)c1ccc2c(c1)c1ccccc1n2CC.
What is the InChIKey of 3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid?
The InChIKey is HXCMLQVLRHVTDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H38N6O2/c1-3-5-17-35-29(31-32-33-35)28(30-24(19-27(36)37)20-11-7-6-8-12-20)21-15-16-26-23(18-21)22-13-9-10-14-25(22)34(26)4-2/h9-10,13-16,18,20,24,28,30H,3-8,11-12,17,19H2,1-2H3,(H,36,37).
What are the key properties of 3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid?
3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid has a molecular weight of 502.66 g/mol, XLogP of 5.70, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1-butyltetrazol-5-yl)-(9-ethylcarbazol-3-yl)methyl]amino]-3-cyclohexylpropanoic acid is sourced from PubChem (CID 23884270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).