N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide

C29H30Cl2N6O3S — CID 138531034

IUPACN-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide
SMILESO=C(NCCN1CCc2cc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)ccc2C1)C1CCC(O)C1
InChIInChI=1S/C29H30Cl2N6O3S/c30-23-2-1-3-24(31)25(23)37-16-41-27-22(28(37)40)14-33-29(35-27)34-20-6-4-19-15-36(10-8-17(19)12-20)11-9-32-26(39)18-5-7-21(38)13-18/h1-4,6,12,14,18,21,38H,5,7-11,13,15-16H2,(H,32,39)(H,33,34,35)
InChIKeyODUWSDWOJSZGIL-UHFFFAOYSA-N
MW613.57 g/mol
LogP4.87
Rot. Bonds7

About N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide

N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide (PubChem CID 138531034) has the molecular formula C29H30Cl2N6O3S and a molecular weight of 613.57 g/mol. Its IUPAC name is N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide.

Molecular Properties

Compound NameN-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide
PubChem CID138531034
Molecular FormulaC29H30Cl2N6O3S
Molecular Weight613.57 g/mol
Exact Mass612.15
IUPAC NameN-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide
SMILESO=C(NCCN1CCc2cc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)ccc2C1)C1CCC(O)C1
InChIInChI=1S/C29H30Cl2N6O3S/c30-23-2-1-3-24(31)25(23)37-16-41-27-22(28(37)40)14-33-29(35-27)34-20-6-4-19-15-36(10-8-17(19)12-20)11-9-32-26(39)18-5-7-21(38)13-18/h1-4,6,12,14,18,21,38H,5,7-11,13,15-16H2,(H,32,39)(H,33,34,35)
InChIKeyODUWSDWOJSZGIL-UHFFFAOYSA-N
XLogP4.87
TPSA110.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.57
LogP ≤ 54.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide?
The IUPAC name of N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide (CID 138531034) is N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide.
What is the SMILES notation for N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide?
The canonical SMILES for N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide is O=C(NCCN1CCc2cc(Nc3ncc4c(n3)SCN(c3c(Cl)cccc3Cl)C4=O)ccc2C1)C1CCC(O)C1.
What is the InChIKey of N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide?
The InChIKey is ODUWSDWOJSZGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N6O3S/c30-23-2-1-3-24(31)25(23)37-16-41-27-22(28(37)40)14-33-29(35-27)34-20-6-4-19-15-36(10-8-17(19)12-20)11-9-32-26(39)18-5-7-21(38)13-18/h1-4,6,12,14,18,21,38H,5,7-11,13,15-16H2,(H,32,39)(H,33,34,35).
What are the key properties of N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide?
N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide has a molecular weight of 613.57 g/mol, XLogP of 4.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[[3-(2,6-dichlorophenyl)-4-oxo-2H-pyrimido[5,4-e][1,3]thiazin-7-yl]amino]-3,4-dihydro-1H-isoquinolin-2-yl]ethyl]-3-hydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 138531034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).