(1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

C27H20ClN7O5S — CID 58491537

IUPAC(1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)O3)cc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C27H20ClN7O5S/c1-39-19-6-5-13(25(36)34-9-14-8-18(34)27(38)40-14)7-17(19)35-20(33-16-4-2-3-15(28)21(16)26(35)37)10-41-24-22-23(30-11-29-22)31-12-32-24/h2-7,11-12,14,18H,8-10H2,1H3,(H,29,30,31,32)/t14-,18-/m0/s1
InChIKeyYXTZLBCUZFRTIY-KSSFIOAISA-N
MW590.02 g/mol
LogP3.15
Rot. Bonds6

About (1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one

(1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (PubChem CID 58491537) has the molecular formula C27H20ClN7O5S and a molecular weight of 590.02 g/mol. Its IUPAC name is (1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
PubChem CID58491537
Molecular FormulaC27H20ClN7O5S
Molecular Weight590.02 g/mol
Exact Mass589.09
IUPAC Name(1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)O3)cc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(Cl)c2c1=O
InChIInChI=1S/C27H20ClN7O5S/c1-39-19-6-5-13(25(36)34-9-14-8-18(34)27(38)40-14)7-17(19)35-20(33-16-4-2-3-15(28)21(16)26(35)37)10-41-24-22-23(30-11-29-22)31-12-32-24/h2-7,11-12,14,18H,8-10H2,1H3,(H,29,30,31,32)/t14-,18-/m0/s1
InChIKeyYXTZLBCUZFRTIY-KSSFIOAISA-N
XLogP3.15
TPSA145.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500590.02
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one (CID 58491537) is (1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is COc1ccc(C(=O)N2C[C@@H]3C[C@H]2C(=O)O3)cc1-n1c(CSc2ncnc3nc[nH]c23)nc2cccc(Cl)c2c1=O.
What is the InChIKey of (1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
The InChIKey is YXTZLBCUZFRTIY-KSSFIOAISA-N. The full InChI is InChI=1S/C27H20ClN7O5S/c1-39-19-6-5-13(25(36)34-9-14-8-18(34)27(38)40-14)7-17(19)35-20(33-16-4-2-3-15(28)21(16)26(35)37)10-41-24-22-23(30-11-29-22)31-12-32-24/h2-7,11-12,14,18H,8-10H2,1H3,(H,29,30,31,32)/t14-,18-/m0/s1.
What are the key properties of (1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one?
(1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one has a molecular weight of 590.02 g/mol, XLogP of 3.15, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-5-[3-[5-chloro-4-oxo-2-(7H-purin-6-ylsulfanylmethyl)quinazolin-3-yl]-4-methoxybenzoyl]-2-oxa-5-azabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 58491537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).