2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one

C30H29N5O2 — CID 163290895

IUPAC2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4ccc5c(c4)C(=O)N(CC4CC4)C5)cc3n1)CNCC2
InChIInChI=1S/C30H29N5O2/c1-37-28-13-21-8-9-31-14-24(21)12-27(28)34-30-32-15-22-6-4-20(11-26(22)33-30)19-5-7-23-17-35(16-18-2-3-18)29(36)25(23)10-19/h4-7,10-13,15,18,31H,2-3,8-9,14,16-17H2,1H3,(H,32,33,34)
InChIKeyHUUANGNIDHNTAU-UHFFFAOYSA-N
MW491.60 g/mol
LogP5.06
Rot. Bonds6

About 2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one

2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one (PubChem CID 163290895) has the molecular formula C30H29N5O2 and a molecular weight of 491.60 g/mol. Its IUPAC name is 2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one
PubChem CID163290895
Molecular FormulaC30H29N5O2
Molecular Weight491.60 g/mol
Exact Mass491.23
IUPAC Name2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one
SMILESCOc1cc2c(cc1Nc1ncc3ccc(-c4ccc5c(c4)C(=O)N(CC4CC4)C5)cc3n1)CNCC2
InChIInChI=1S/C30H29N5O2/c1-37-28-13-21-8-9-31-14-24(21)12-27(28)34-30-32-15-22-6-4-20(11-26(22)33-30)19-5-7-23-17-35(16-18-2-3-18)29(36)25(23)10-19/h4-7,10-13,15,18,31H,2-3,8-9,14,16-17H2,1H3,(H,32,33,34)
InChIKeyHUUANGNIDHNTAU-UHFFFAOYSA-N
XLogP5.06
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.60
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one?
The IUPAC name of 2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one (CID 163290895) is 2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one is COc1cc2c(cc1Nc1ncc3ccc(-c4ccc5c(c4)C(=O)N(CC4CC4)C5)cc3n1)CNCC2.
What is the InChIKey of 2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one?
The InChIKey is HUUANGNIDHNTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2/c1-37-28-13-21-8-9-31-14-24(21)12-27(28)34-30-32-15-22-6-4-20(11-26(22)33-30)19-5-7-23-17-35(16-18-2-3-18)29(36)25(23)10-19/h4-7,10-13,15,18,31H,2-3,8-9,14,16-17H2,1H3,(H,32,33,34).
What are the key properties of 2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one?
2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one has a molecular weight of 491.60 g/mol, XLogP of 5.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethyl)-6-[2-[(6-methoxy-1,2,3,4-tetrahydroisoquinolin-7-yl)amino]quinazolin-7-yl]-3H-isoindol-1-one is sourced from PubChem (CID 163290895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).