(3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone

C29H36N4O2 — CID 155540638

IUPAC(3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4CCC(C(=O)N5CCC(O)C5)CC4)cc23)c1
InChIInChI=1S/C29H36N4O2/c1-18-5-4-6-23(15-18)19(2)30-28-26-16-24(11-12-27(26)31-20(3)32-28)21-7-9-22(10-8-21)29(35)33-14-13-25(34)17-33/h4-6,11-12,15-16,19,21-22,25,34H,7-10,13-14,17H2,1-3H3,(H,30,31,32)/t19-,21?,22?,25?/m1/s1
InChIKeyNGUDKIRYFKFKHQ-MLPHTRQZSA-N
MW472.63 g/mol
LogP5.29
Rot. Bonds5

About (3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone

(3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone (PubChem CID 155540638) has the molecular formula C29H36N4O2 and a molecular weight of 472.63 g/mol. Its IUPAC name is (3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone.

Molecular Properties

Compound Name(3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone
PubChem CID155540638
Molecular FormulaC29H36N4O2
Molecular Weight472.63 g/mol
Exact Mass472.28
IUPAC Name(3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone
SMILESCc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4CCC(C(=O)N5CCC(O)C5)CC4)cc23)c1
InChIInChI=1S/C29H36N4O2/c1-18-5-4-6-23(15-18)19(2)30-28-26-16-24(11-12-27(26)31-20(3)32-28)21-7-9-22(10-8-21)29(35)33-14-13-25(34)17-33/h4-6,11-12,15-16,19,21-22,25,34H,7-10,13-14,17H2,1-3H3,(H,30,31,32)/t19-,21?,22?,25?/m1/s1
InChIKeyNGUDKIRYFKFKHQ-MLPHTRQZSA-N
XLogP5.29
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone?
The IUPAC name of (3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone (CID 155540638) is (3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone.
What is the SMILES notation for (3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone?
The canonical SMILES for (3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone is Cc1cccc([C@@H](C)Nc2nc(C)nc3ccc(C4CCC(C(=O)N5CCC(O)C5)CC4)cc23)c1.
What is the InChIKey of (3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone?
The InChIKey is NGUDKIRYFKFKHQ-MLPHTRQZSA-N. The full InChI is InChI=1S/C29H36N4O2/c1-18-5-4-6-23(15-18)19(2)30-28-26-16-24(11-12-27(26)31-20(3)32-28)21-7-9-22(10-8-21)29(35)33-14-13-25(34)17-33/h4-6,11-12,15-16,19,21-22,25,34H,7-10,13-14,17H2,1-3H3,(H,30,31,32)/t19-,21?,22?,25?/m1/s1.
What are the key properties of (3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone?
(3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone has a molecular weight of 472.63 g/mol, XLogP of 5.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxypyrrolidin-1-yl)-[4-[2-methyl-4-[[(1R)-1-(3-methylphenyl)ethyl]amino]quinazolin-6-yl]cyclohexyl]methanone is sourced from PubChem (CID 155540638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).