1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C27H42N8O — CID 167047302

IUPAC1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(N[C@@H](CC(C)C)CN5C=CNN5)n3)CCC(C)(C)C4)C2)C1
InChIInChI=1S/C27H42N8O/c1-6-23(36)34-17-27(18-34)9-11-33(16-27)25-30-22-14-26(4,5)8-7-21(22)24(31-25)29-20(13-19(2)3)15-35-12-10-28-32-35/h6,10,12,19-20,28,32H,1,7-9,11,13-18H2,2-5H3,(H,29,30,31)/t20-/m0/s1
InChIKeyCFMQLYJJWHJBAX-FQEVSTJZSA-N
MW494.69 g/mol
LogP2.84
Rot. Bonds8

About 1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 167047302) has the molecular formula C27H42N8O and a molecular weight of 494.69 g/mol. Its IUPAC name is 1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID167047302
Molecular FormulaC27H42N8O
Molecular Weight494.69 g/mol
Exact Mass494.35
IUPAC Name1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(N[C@@H](CC(C)C)CN5C=CNN5)n3)CCC(C)(C)C4)C2)C1
InChIInChI=1S/C27H42N8O/c1-6-23(36)34-17-27(18-34)9-11-33(16-27)25-30-22-14-26(4,5)8-7-21(22)24(31-25)29-20(13-19(2)3)15-35-12-10-28-32-35/h6,10,12,19-20,28,32H,1,7-9,11,13-18H2,2-5H3,(H,29,30,31)/t20-/m0/s1
InChIKeyCFMQLYJJWHJBAX-FQEVSTJZSA-N
XLogP2.84
TPSA88.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 167047302) is 1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(N[C@@H](CC(C)C)CN5C=CNN5)n3)CCC(C)(C)C4)C2)C1.
What is the InChIKey of 1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is CFMQLYJJWHJBAX-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H42N8O/c1-6-23(36)34-17-27(18-34)9-11-33(16-27)25-30-22-14-26(4,5)8-7-21(22)24(31-25)29-20(13-19(2)3)15-35-12-10-28-32-35/h6,10,12,19-20,28,32H,1,7-9,11,13-18H2,2-5H3,(H,29,30,31)/t20-/m0/s1.
What are the key properties of 1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 494.69 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-[[(2S)-1-(1,2-dihydrotriazol-3-yl)-4-methylpentan-2-yl]amino]-7,7-dimethyl-6,8-dihydro-5H-quinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 167047302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).