(4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide

C26H37N5O7 — CID 133074290

IUPAC(4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
SMILESO=C1C[C@@H](C(=O)NCCCN2CCOCC2)NC(=O)c2ccccc2OC[C@H]2CCCN2C(=O)[C@H](CO)N1
InChIInChI=1S/C26H37N5O7/c32-16-21-26(36)31-10-3-5-18(31)17-38-22-7-2-1-6-19(22)24(34)29-20(15-23(33)28-21)25(35)27-8-4-9-30-11-13-37-14-12-30/h1-2,6-7,18,20-21,32H,3-5,8-17H2,(H,27,35)(H,28,33)(H,29,34)/t18-,20+,21+/m1/s1
InChIKeyJYPQPGHEWGENFU-GIVPXCGWSA-N
MW531.61 g/mol
LogP-1.13
Rot. Bonds6

About (4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide

(4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide (PubChem CID 133074290) has the molecular formula C26H37N5O7 and a molecular weight of 531.61 g/mol. Its IUPAC name is (4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide.

Molecular Properties

Compound Name(4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
PubChem CID133074290
Molecular FormulaC26H37N5O7
Molecular Weight531.61 g/mol
Exact Mass531.27
IUPAC Name(4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
SMILESO=C1C[C@@H](C(=O)NCCCN2CCOCC2)NC(=O)c2ccccc2OC[C@H]2CCCN2C(=O)[C@H](CO)N1
InChIInChI=1S/C26H37N5O7/c32-16-21-26(36)31-10-3-5-18(31)17-38-22-7-2-1-6-19(22)24(34)29-20(15-23(33)28-21)25(35)27-8-4-9-30-11-13-37-14-12-30/h1-2,6-7,18,20-21,32H,3-5,8-17H2,(H,27,35)(H,28,33)(H,29,34)/t18-,20+,21+/m1/s1
InChIKeyJYPQPGHEWGENFU-GIVPXCGWSA-N
XLogP-1.13
TPSA149.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.61
LogP ≤ 5-1.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide with MolForge

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Related Compounds

(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
(4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133079021
(4R,10S,14S)-10-(2-methylpropyl)-9,12,16-trioxo-N-(2-pyrazin-2-ylethyl)-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133076012
(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
(4S,7R,10S,14S)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7,10-di(propan-2-yl)-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133075837
(7S,11S)-7-benzyl-N-(2-morpholin-4-ylethyl)-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133078988
(4S,7R,10S,14S)-10-(2-amino-2-oxoethyl)-N-[3-(azepan-1-yl)propyl]-4-methyl-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133077344
(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
(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
(4S,10R,14S)-N-[2-(5-methyl-2-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074634
(4S,10R,14S)-N-[2-(2-methyl-5-propan-2-ylphenoxy)ethyl]-9,12,16-trioxo-10-propan-2-yl-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133074576
(7R,14S)-11-methyl-N-(3-morpholin-4-ylpropyl)-6,9,12,16-tetraoxo-7-propan-2-yl-2-oxa-5,8,11,15-tetrazabicyclo[15.4.0]henicosa-1(21),17,19-triene-14-carboxamide
CID 133075925

Frequently Asked Questions

What is the IUPAC name of (4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?
The IUPAC name of (4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide (CID 133074290) is (4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide.
What is the SMILES notation for (4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?
The canonical SMILES for (4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide is O=C1C[C@@H](C(=O)NCCCN2CCOCC2)NC(=O)c2ccccc2OC[C@H]2CCCN2C(=O)[C@H](CO)N1.
What is the InChIKey of (4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?
The InChIKey is JYPQPGHEWGENFU-GIVPXCGWSA-N. The full InChI is InChI=1S/C26H37N5O7/c32-16-21-26(36)31-10-3-5-18(31)17-38-22-7-2-1-6-19(22)24(34)29-20(15-23(33)28-21)25(35)27-8-4-9-30-11-13-37-14-12-30/h1-2,6-7,18,20-21,32H,3-5,8-17H2,(H,27,35)(H,28,33)(H,29,34)/t18-,20+,21+/m1/s1.
What are the key properties of (4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide?
(4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide has a molecular weight of 531.61 g/mol, XLogP of -1.13, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,10S,14S)-10-(hydroxymethyl)-N-(3-morpholin-4-ylpropyl)-9,12,16-trioxo-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide is sourced from PubChem (CID 133074290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).