N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide

C32H31ClN8O4 — CID 46906653

IUPACN-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)NCCn3nc4c5c(cccc53)C(=O)c3c(Cl)cccc3-4)n(C)c2)n1C
InChIInChI=1S/C32H31ClN8O4/c1-38(2)17-26(42)36-25-12-11-23(40(25)4)32(45)35-18-15-24(39(3)16-18)31(44)34-13-14-41-22-10-6-8-20-28(22)29(37-41)19-7-5-9-21(33)27(19)30(20)43/h5-12,15-16H,13-14,17H2,1-4H3,(H,34,44)(H,35,45)(H,36,42)
InChIKeySWPRFVHJYVRDFT-UHFFFAOYSA-N
MW627.11 g/mol
LogP3.76
Rot. Bonds9

About N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide

N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide (PubChem CID 46906653) has the molecular formula C32H31ClN8O4 and a molecular weight of 627.11 g/mol. Its IUPAC name is N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
PubChem CID46906653
Molecular FormulaC32H31ClN8O4
Molecular Weight627.11 g/mol
Exact Mass626.22
IUPAC NameN-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide
SMILESCN(C)CC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)NCCn3nc4c5c(cccc53)C(=O)c3c(Cl)cccc3-4)n(C)c2)n1C
InChIInChI=1S/C32H31ClN8O4/c1-38(2)17-26(42)36-25-12-11-23(40(25)4)32(45)35-18-15-24(39(3)16-18)31(44)34-13-14-41-22-10-6-8-20-28(22)29(37-41)19-7-5-9-21(33)27(19)30(20)43/h5-12,15-16H,13-14,17H2,1-4H3,(H,34,44)(H,35,45)(H,36,42)
InChIKeySWPRFVHJYVRDFT-UHFFFAOYSA-N
XLogP3.76
TPSA135.29 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.11
LogP ≤ 53.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide?
The IUPAC name of N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide (CID 46906653) is N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide.
What is the SMILES notation for N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide?
The canonical SMILES for N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide is CN(C)CC(=O)Nc1ccc(C(=O)Nc2cc(C(=O)NCCn3nc4c5c(cccc53)C(=O)c3c(Cl)cccc3-4)n(C)c2)n1C.
What is the InChIKey of N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide?
The InChIKey is SWPRFVHJYVRDFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31ClN8O4/c1-38(2)17-26(42)36-25-12-11-23(40(25)4)32(45)35-18-15-24(39(3)16-18)31(44)34-13-14-41-22-10-6-8-20-28(22)29(37-41)19-7-5-9-21(33)27(19)30(20)43/h5-12,15-16H,13-14,17H2,1-4H3,(H,34,44)(H,35,45)(H,36,42).
What are the key properties of N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide?
N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide has a molecular weight of 627.11 g/mol, XLogP of 3.76, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[2-(6-chloro-8-oxo-14,15-diazatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),3,5,9(16),10,12-heptaen-14-yl)ethylcarbamoyl]-1-methylpyrrol-3-yl]-5-[[2-(dimethylamino)acetyl]amino]-1-methylpyrrole-2-carboxamide is sourced from PubChem (CID 46906653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).