4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide

C27H30ClN5O3 — CID 59751753

IUPAC4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide
SMILESCN1CCN(c2cc3c4c(c2)c(=O)c(C(=O)NCCN2CCCC2)cn4-c2cc(Cl)ccc2O3)CC1
InChIInChI=1S/C27H30ClN5O3/c1-30-10-12-32(13-11-30)19-15-20-25-24(16-19)36-23-5-4-18(28)14-22(23)33(25)17-21(26(20)34)27(35)29-6-9-31-7-2-3-8-31/h4-5,14-17H,2-3,6-13H2,1H3,(H,29,35)
InChIKeyVDWPTQHIUBYOQN-UHFFFAOYSA-N
MW508.02 g/mol
LogP3.33
Rot. Bonds5

About 4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide

4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide (PubChem CID 59751753) has the molecular formula C27H30ClN5O3 and a molecular weight of 508.02 g/mol. Its IUPAC name is 4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide.

Molecular Properties

Compound Name4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide
PubChem CID59751753
Molecular FormulaC27H30ClN5O3
Molecular Weight508.02 g/mol
Exact Mass507.20
IUPAC Name4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide
SMILESCN1CCN(c2cc3c4c(c2)c(=O)c(C(=O)NCCN2CCCC2)cn4-c2cc(Cl)ccc2O3)CC1
InChIInChI=1S/C27H30ClN5O3/c1-30-10-12-32(13-11-30)19-15-20-25-24(16-19)36-23-5-4-18(28)14-22(23)33(25)17-21(26(20)34)27(35)29-6-9-31-7-2-3-8-31/h4-5,14-17H,2-3,6-13H2,1H3,(H,29,35)
InChIKeyVDWPTQHIUBYOQN-UHFFFAOYSA-N
XLogP3.33
TPSA70.05 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.02
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide?
The IUPAC name of 4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide (CID 59751753) is 4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide.
What is the SMILES notation for 4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide?
The canonical SMILES for 4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide is CN1CCN(c2cc3c4c(c2)c(=O)c(C(=O)NCCN2CCCC2)cn4-c2cc(Cl)ccc2O3)CC1.
What is the InChIKey of 4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide?
The InChIKey is VDWPTQHIUBYOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O3/c1-30-10-12-32(13-11-30)19-15-20-25-24(16-19)36-23-5-4-18(28)14-22(23)33(25)17-21(26(20)34)27(35)29-6-9-31-7-2-3-8-31/h4-5,14-17H,2-3,6-13H2,1H3,(H,29,35).
What are the key properties of 4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide?
4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide has a molecular weight of 508.02 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-11-(4-methylpiperazin-1-yl)-14-oxo-N-(2-pyrrolidin-1-ylethyl)-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9,11,13(17),15-heptaene-15-carboxamide is sourced from PubChem (CID 59751753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).