N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide

C30H35ClN6O4 — CID 10210317

IUPACN-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide
SMILESCN1CCN(CCn2c(=O)n3cc(C(=O)NCc4ccc(Cl)cc4)c(=O)c4cc(CN5CCOCC5)cc2c43)CC1
InChIInChI=1S/C30H35ClN6O4/c1-33-6-8-34(9-7-33)10-11-36-26-17-22(19-35-12-14-41-15-13-35)16-24-27(26)37(30(36)40)20-25(28(24)38)29(39)32-18-21-2-4-23(31)5-3-21/h2-5,16-17,20H,6-15,18-19H2,1H3,(H,32,39)
InChIKeyRRGFBTQCNGKWPH-UHFFFAOYSA-N
MW579.10 g/mol
LogP1.72
Rot. Bonds8

About N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide

N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide (PubChem CID 10210317) has the molecular formula C30H35ClN6O4 and a molecular weight of 579.10 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide
PubChem CID10210317
Molecular FormulaC30H35ClN6O4
Molecular Weight579.10 g/mol
Exact Mass578.24
IUPAC NameN-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide
SMILESCN1CCN(CCn2c(=O)n3cc(C(=O)NCc4ccc(Cl)cc4)c(=O)c4cc(CN5CCOCC5)cc2c43)CC1
InChIInChI=1S/C30H35ClN6O4/c1-33-6-8-34(9-7-33)10-11-36-26-17-22(19-35-12-14-41-15-13-35)16-24-27(26)37(30(36)40)20-25(28(24)38)29(39)32-18-21-2-4-23(31)5-3-21/h2-5,16-17,20H,6-15,18-19H2,1H3,(H,32,39)
InChIKeyRRGFBTQCNGKWPH-UHFFFAOYSA-N
XLogP1.72
TPSA91.53 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.10
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide?
The IUPAC name of N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide (CID 10210317) is N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide is CN1CCN(CCn2c(=O)n3cc(C(=O)NCc4ccc(Cl)cc4)c(=O)c4cc(CN5CCOCC5)cc2c43)CC1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide?
The InChIKey is RRGFBTQCNGKWPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClN6O4/c1-33-6-8-34(9-7-33)10-11-36-26-17-22(19-35-12-14-41-15-13-35)16-24-27(26)37(30(36)40)20-25(28(24)38)29(39)32-18-21-2-4-23(31)5-3-21/h2-5,16-17,20H,6-15,18-19H2,1H3,(H,32,39).
What are the key properties of N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide?
N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide has a molecular weight of 579.10 g/mol, XLogP of 1.72, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-3-[2-(4-methylpiperazin-1-yl)ethyl]-6-(morpholin-4-ylmethyl)-2,9-dioxo-1,3-diazatricyclo[6.3.1.04,12]dodeca-4,6,8(12),10-tetraene-10-carboxamide is sourced from PubChem (CID 10210317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).