N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

C29H33ClN4O5 — CID 10120156

IUPACN-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn2c3c(cc(CN4CCOCC4)cc3c1=O)OC(CN1CCOCC1)C2
InChIInChI=1S/C29H33ClN4O5/c30-22-3-1-20(2-4-22)15-31-29(36)25-19-34-18-23(17-33-7-11-38-12-8-33)39-26-14-21(13-24(27(26)34)28(25)35)16-32-5-9-37-10-6-32/h1-4,13-14,19,23H,5-12,15-18H2,(H,31,36)
InChIKeyYAVVLSOKLHFZSY-UHFFFAOYSA-N
MW553.06 g/mol
LogP2.51
Rot. Bonds7

About N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide

N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (PubChem CID 10120156) has the molecular formula C29H33ClN4O5 and a molecular weight of 553.06 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
PubChem CID10120156
Molecular FormulaC29H33ClN4O5
Molecular Weight553.06 g/mol
Exact Mass552.21
IUPAC NameN-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide
SMILESO=C(NCc1ccc(Cl)cc1)c1cn2c3c(cc(CN4CCOCC4)cc3c1=O)OC(CN1CCOCC1)C2
InChIInChI=1S/C29H33ClN4O5/c30-22-3-1-20(2-4-22)15-31-29(36)25-19-34-18-23(17-33-7-11-38-12-8-33)39-26-14-21(13-24(27(26)34)28(25)35)16-32-5-9-37-10-6-32/h1-4,13-14,19,23H,5-12,15-18H2,(H,31,36)
InChIKeyYAVVLSOKLHFZSY-UHFFFAOYSA-N
XLogP2.51
TPSA85.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.06
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide (CID 10120156) is N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is O=C(NCc1ccc(Cl)cc1)c1cn2c3c(cc(CN4CCOCC4)cc3c1=O)OC(CN1CCOCC1)C2.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
The InChIKey is YAVVLSOKLHFZSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClN4O5/c30-22-3-1-20(2-4-22)15-31-29(36)25-19-34-18-23(17-33-7-11-38-12-8-33)39-26-14-21(13-24(27(26)34)28(25)35)16-32-5-9-37-10-6-32/h1-4,13-14,19,23H,5-12,15-18H2,(H,31,36).
What are the key properties of N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide?
N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide has a molecular weight of 553.06 g/mol, XLogP of 2.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3,7-bis(morpholin-4-ylmethyl)-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxamide is sourced from PubChem (CID 10120156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).