7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

C29H31ClN4O4 — CID 171902997

IUPAC7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cl)c(C2CCC3C(=O)N(c4cncc5ccc(N6CC[C@H](OC)C6)cc45)C(=O)NC3C2)c1
InChIInChI=1S/C29H31ClN4O4/c1-37-20-6-8-25(30)23(13-20)17-4-7-22-26(11-17)32-29(36)34(28(22)35)27-15-31-14-18-3-5-19(12-24(18)27)33-10-9-21(16-33)38-2/h3,5-6,8,12-15,17,21-22,26H,4,7,9-11,16H2,1-2H3,(H,32,36)/t17?,21-,22?,26?/m0/s1
InChIKeyYRAUZENCTWIPEH-ZGARNZHASA-N
MW535.04 g/mol
LogP5.13
Rot. Bonds5

About 7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione

7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (PubChem CID 171902997) has the molecular formula C29H31ClN4O4 and a molecular weight of 535.04 g/mol. Its IUPAC name is 7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.

Molecular Properties

Compound Name7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
PubChem CID171902997
Molecular FormulaC29H31ClN4O4
Molecular Weight535.04 g/mol
Exact Mass534.20
IUPAC Name7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione
SMILESCOc1ccc(Cl)c(C2CCC3C(=O)N(c4cncc5ccc(N6CC[C@H](OC)C6)cc45)C(=O)NC3C2)c1
InChIInChI=1S/C29H31ClN4O4/c1-37-20-6-8-25(30)23(13-20)17-4-7-22-26(11-17)32-29(36)34(28(22)35)27-15-31-14-18-3-5-19(12-24(18)27)33-10-9-21(16-33)38-2/h3,5-6,8,12-15,17,21-22,26H,4,7,9-11,16H2,1-2H3,(H,32,36)/t17?,21-,22?,26?/m0/s1
InChIKeyYRAUZENCTWIPEH-ZGARNZHASA-N
XLogP5.13
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.04
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The IUPAC name of 7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione (CID 171902997) is 7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione.
What is the SMILES notation for 7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The canonical SMILES for 7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is COc1ccc(Cl)c(C2CCC3C(=O)N(c4cncc5ccc(N6CC[C@H](OC)C6)cc45)C(=O)NC3C2)c1.
What is the InChIKey of 7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
The InChIKey is YRAUZENCTWIPEH-ZGARNZHASA-N. The full InChI is InChI=1S/C29H31ClN4O4/c1-37-20-6-8-25(30)23(13-20)17-4-7-22-26(11-17)32-29(36)34(28(22)35)27-15-31-14-18-3-5-19(12-24(18)27)33-10-9-21(16-33)38-2/h3,5-6,8,12-15,17,21-22,26H,4,7,9-11,16H2,1-2H3,(H,32,36)/t17?,21-,22?,26?/m0/s1.
What are the key properties of 7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione?
7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione has a molecular weight of 535.04 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-chloro-5-methoxyphenyl)-3-[6-[(3S)-3-methoxypyrrolidin-1-yl]isoquinolin-4-yl]-4a,5,6,7,8,8a-hexahydro-1H-quinazoline-2,4-dione is sourced from PubChem (CID 171902997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).