(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

C24H35N5O6 — CID 155992053

IUPAC(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCCCC2)CC(=O)N[C@@H](CO)C1=O
InChIInChI=1S/C24H35N5O6/c1-28-13-14-35-20-8-4-3-7-17(20)22(32)27-18(15-21(31)26-19(16-30)24(28)34)23(33)25-9-12-29-10-5-2-6-11-29/h3-4,7-8,18-19,30H,2,5-6,9-16H2,1H3,(H,25,33)(H,26,31)(H,27,32)/t18-,19-/m0/s1
InChIKeyAHYPMWCEMBWQHX-OALUTQOASA-N
MW489.57 g/mol
LogP-0.89
Rot. Bonds5

About (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide

(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (PubChem CID 155992053) has the molecular formula C24H35N5O6 and a molecular weight of 489.57 g/mol. Its IUPAC name is (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.

Molecular Properties

Compound Name(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
PubChem CID155992053
Molecular FormulaC24H35N5O6
Molecular Weight489.57 g/mol
Exact Mass489.26
IUPAC Name(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
SMILESCN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCCCC2)CC(=O)N[C@@H](CO)C1=O
InChIInChI=1S/C24H35N5O6/c1-28-13-14-35-20-8-4-3-7-17(20)22(32)27-18(15-21(31)26-19(16-30)24(28)34)23(33)25-9-12-29-10-5-2-6-11-29/h3-4,7-8,18-19,30H,2,5-6,9-16H2,1H3,(H,25,33)(H,26,31)(H,27,32)/t18-,19-/m0/s1
InChIKeyAHYPMWCEMBWQHX-OALUTQOASA-N
XLogP-0.89
TPSA140.31 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 5-0.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide with MolForge

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Related Compounds

(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-(4-pyrrolidin-1-ylbutyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078876
(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133077073
(7S,12S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,14-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133074257
(7S,12S)-7-(hydroxymethyl)-5-methyl-6,9,14-trioxo-N-(3-phenylpropyl)-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133080008
(7S,11S)-7-benzyl-5-methyl-6,9,13-trioxo-N-[2-(2-oxopyrrolidin-1-yl)ethyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133076662
(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133077122
(11S,15S)-9-methyl-11-(2-methylpropyl)-10,13,17-trioxo-N-propyl-2-oxa-9,12,16-triazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 155998831
(7S,11S)-N-[3-(3,4-dimethoxyphenyl)propyl]-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078743
(11S,16S)-11-[(4-hydroxyphenyl)methyl]-9-methyl-10,13,18-trioxo-N-propyl-2-oxa-9,12,17-triazabicyclo[17.4.0]tricosa-1(23),19,21-triene-16-carboxamide
CID 155998844
(7S,11S)-N-(cyclopropylmethyl)-5-methyl-7-(2-methylpropyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133074804
(11S,14S,18S)-11-benzyl-9-methyl-14-(2-methylpropyl)-10,13,16,20-tetraoxo-N-propyl-2-oxa-9,12,15,19-tetrazabicyclo[19.4.0]pentacosa-1(25),21,23-triene-18-carboxamide
CID 155998840
(7S,11S)-7-(hydroxymethyl)-5-methyl-11-(3-oxopiperazine-1-carbonyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-6,9,13-trione
CID 155992055

Frequently Asked Questions

What is the IUPAC name of (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The IUPAC name of (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide (CID 155992053) is (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide.
What is the SMILES notation for (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The canonical SMILES for (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is CN1CCOc2ccccc2C(=O)N[C@H](C(=O)NCCN2CCCCC2)CC(=O)N[C@@H](CO)C1=O.
What is the InChIKey of (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
The InChIKey is AHYPMWCEMBWQHX-OALUTQOASA-N. The full InChI is InChI=1S/C24H35N5O6/c1-28-13-14-35-20-8-4-3-7-17(20)22(32)27-18(15-21(31)26-19(16-30)24(28)34)23(33)25-9-12-29-10-5-2-6-11-29/h3-4,7-8,18-19,30H,2,5-6,9-16H2,1H3,(H,25,33)(H,26,31)(H,27,32)/t18-,19-/m0/s1.
What are the key properties of (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide?
(7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide has a molecular weight of 489.57 g/mol, XLogP of -0.89, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,11S)-7-(hydroxymethyl)-5-methyl-6,9,13-trioxo-N-(2-piperidin-1-ylethyl)-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide is sourced from PubChem (CID 155992053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).