8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

C27H40N4O5 — CID 154570948

IUPAC8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESCOc1ccc2c(c1)OCCNC(=O)CN(C(=O)C1CCCN(C3CCCCC3)C1)CCCNC2=O
InChIInChI=1S/C27H40N4O5/c1-35-22-10-11-23-24(17-22)36-16-13-28-25(32)19-31(15-6-12-29-26(23)33)27(34)20-7-5-14-30(18-20)21-8-3-2-4-9-21/h10-11,17,20-21H,2-9,12-16,18-19H2,1H3,(H,28,32)(H,29,33)
InChIKeyCUTAXEFARKIILE-UHFFFAOYSA-N
MW500.64 g/mol
LogP2.20
Rot. Bonds3

About 8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione

8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (PubChem CID 154570948) has the molecular formula C27H40N4O5 and a molecular weight of 500.64 g/mol. Its IUPAC name is 8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.

Molecular Properties

Compound Name8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
PubChem CID154570948
Molecular FormulaC27H40N4O5
Molecular Weight500.64 g/mol
Exact Mass500.30
IUPAC Name8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione
SMILESCOc1ccc2c(c1)OCCNC(=O)CN(C(=O)C1CCCN(C3CCCCC3)C1)CCCNC2=O
InChIInChI=1S/C27H40N4O5/c1-35-22-10-11-23-24(17-22)36-16-13-28-25(32)19-31(15-6-12-29-26(23)33)27(34)20-7-5-14-30(18-20)21-8-3-2-4-9-21/h10-11,17,20-21H,2-9,12-16,18-19H2,1H3,(H,28,32)(H,29,33)
InChIKeyCUTAXEFARKIILE-UHFFFAOYSA-N
XLogP2.20
TPSA100.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.64
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The IUPAC name of 8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione (CID 154570948) is 8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione.
What is the SMILES notation for 8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The canonical SMILES for 8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is COc1ccc2c(c1)OCCNC(=O)CN(C(=O)C1CCCN(C3CCCCC3)C1)CCCNC2=O.
What is the InChIKey of 8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
The InChIKey is CUTAXEFARKIILE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N4O5/c1-35-22-10-11-23-24(17-22)36-16-13-28-25(32)19-31(15-6-12-29-26(23)33)27(34)20-7-5-14-30(18-20)21-8-3-2-4-9-21/h10-11,17,20-21H,2-9,12-16,18-19H2,1H3,(H,28,32)(H,29,33).
What are the key properties of 8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione?
8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione has a molecular weight of 500.64 g/mol, XLogP of 2.20, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-cyclohexylpiperidine-3-carbonyl)-17-methoxy-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(14),15,17-triene-6,13-dione is sourced from PubChem (CID 154570948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).