(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

C32H41N5O7 — CID 133079021

IUPAC(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
SMILESC[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCOCC3)cc2)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O
InChIInChI=1S/C32H41N5O7/c1-21(38)29-32(42)37-12-4-5-24(37)20-44-27-7-3-2-6-25(27)30(40)34-26(17-28(39)35-29)31(41)33-18-22-8-10-23(11-9-22)19-36-13-15-43-16-14-36/h2-3,6-11,21,24,26,29,38H,4-5,12-20H2,1H3,(H,33,41)(H,34,40)(H,35,39)/t21-,24-,26+,29+/m1/s1
InChIKeyOLEYHJLDSRXZSO-DCGPBFLISA-N
MW607.71 g/mol
LogP0.57
Rot. Bonds6

About (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

(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 (PubChem CID 133079021) has the molecular formula C32H41N5O7 and a molecular weight of 607.71 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID133079021
Molecular FormulaC32H41N5O7
Molecular Weight607.71 g/mol
Exact Mass607.30
IUPAC Name(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
SMILESC[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCOCC3)cc2)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O
InChIInChI=1S/C32H41N5O7/c1-21(38)29-32(42)37-12-4-5-24(37)20-44-27-7-3-2-6-25(27)30(40)34-26(17-28(39)35-29)31(41)33-18-22-8-10-23(11-9-22)19-36-13-15-43-16-14-36/h2-3,6-11,21,24,26,29,38H,4-5,12-20H2,1H3,(H,33,41)(H,34,40)(H,35,39)/t21-,24-,26+,29+/m1/s1
InChIKeyOLEYHJLDSRXZSO-DCGPBFLISA-N
XLogP0.57
TPSA149.54 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.71
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

(7S,11S)-7-[(1R)-1-hydroxyethyl]-5-methyl-6,9,13-trioxo-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133080010
(4R,10S,14S)-10-[(1R)-1-hydroxyethyl]-9,12,16-trioxo-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-2-oxa-8,11,15-triazatricyclo[15.4.0.04,8]henicosa-1(21),17,19-triene-14-carboxamide
CID 133078964
(4S,7R,10S,14S)-4-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]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 133076034
(7R,12S)-5-methyl-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,14-trioxo-7-propan-2-yl-2-oxa-5,8,13-triazabicyclo[13.4.0]nonadeca-1(19),15,17-triene-12-carboxamide
CID 133079949
(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
(7S,11S)-7-[(2S)-butan-2-yl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,13-trioxo-2-oxa-5,8,12-triazabicyclo[12.4.0]octadeca-1(18),14,16-triene-11-carboxamide
CID 133075388
(8S,13S)-8-[(1R)-1-hydroxyethyl]-N-[[3-(morpholin-4-ylmethyl)phenyl]methyl]-7,10,15-trioxo-2-oxa-6,9,14-triazabicyclo[14.4.0]icosa-1(20),16,18-triene-13-carboxamide
CID 133077619
(4S,10S,15S)-8-methyl-4-(2-methylpropyl)-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]-6,9,12,17-tetraoxo-10-phenyl-2-oxa-5,8,11,16-tetrazabicyclo[16.4.0]docosa-1(22),18,20-triene-15-carboxamide
CID 133074177
(4S,7R,10S,14S)-10-(hydroxymethyl)-4-methyl-N-[[3-(morpholin-4-ylmethyl)phenyl]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 133076135
(4S,7R,10S,14S)-10-benzyl-4,11-dimethyl-N-[[4-(morpholin-4-ylmethyl)phenyl]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 133080287
(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
(4S,10R,14S)-N-[2-(4-chloro-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 133074594

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@@H](O)[C@@H]1NC(=O)C[C@@H](C(=O)NCc2ccc(CN3CCOCC3)cc2)NC(=O)c2ccccc2OC[C@H]2CCCN2C1=O.
What is the InChIKey of (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?
The InChIKey is OLEYHJLDSRXZSO-DCGPBFLISA-N. The full InChI is InChI=1S/C32H41N5O7/c1-21(38)29-32(42)37-12-4-5-24(37)20-44-27-7-3-2-6-25(27)30(40)34-26(17-28(39)35-29)31(41)33-18-22-8-10-23(11-9-22)19-36-13-15-43-16-14-36/h2-3,6-11,21,24,26,29,38H,4-5,12-20H2,1H3,(H,33,41)(H,34,40)(H,35,39)/t21-,24-,26+,29+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 607.71 g/mol, XLogP of 0.57, 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-[(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 is sourced from PubChem (CID 133079021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).