1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

C27H40N6O — CID 171362921

IUPAC1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(C5C(C(C)C)CCC6NNCC65)n3)CCCC4)C2)C1
InChIInChI=1S/C27H40N6O/c1-4-23(34)33-15-27(16-33)11-12-32(14-27)26-29-21-8-6-5-7-19(21)25(30-26)24-18(17(2)3)9-10-22-20(24)13-28-31-22/h4,17-18,20,22,24,28,31H,1,5-16H2,2-3H3
InChIKeyJXRFNSPQGGBPRF-UHFFFAOYSA-N
MW464.66 g/mol
LogP2.82
Rot. Bonds4

About 1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one

1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (PubChem CID 171362921) has the molecular formula C27H40N6O and a molecular weight of 464.66 g/mol. Its IUPAC name is 1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
PubChem CID171362921
Molecular FormulaC27H40N6O
Molecular Weight464.66 g/mol
Exact Mass464.33
IUPAC Name1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC2(CCN(c3nc4c(c(C5C(C(C)C)CCC6NNCC65)n3)CCCC4)C2)C1
InChIInChI=1S/C27H40N6O/c1-4-23(34)33-15-27(16-33)11-12-32(14-27)26-29-21-8-6-5-7-19(21)25(30-26)24-18(17(2)3)9-10-22-20(24)13-28-31-22/h4,17-18,20,22,24,28,31H,1,5-16H2,2-3H3
InChIKeyJXRFNSPQGGBPRF-UHFFFAOYSA-N
XLogP2.82
TPSA73.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.66
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-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-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The IUPAC name of 1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one (CID 171362921) is 1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The canonical SMILES for 1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is C=CC(=O)N1CC2(CCN(c3nc4c(c(C5C(C(C)C)CCC6NNCC65)n3)CCCC4)C2)C1.
What is the InChIKey of 1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
The InChIKey is JXRFNSPQGGBPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H40N6O/c1-4-23(34)33-15-27(16-33)11-12-32(14-27)26-29-21-8-6-5-7-19(21)25(30-26)24-18(17(2)3)9-10-22-20(24)13-28-31-22/h4,17-18,20,22,24,28,31H,1,5-16H2,2-3H3.
What are the key properties of 1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one?
1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one has a molecular weight of 464.66 g/mol, XLogP of 2.82, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-(5-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-5,6,7,8-tetrahydroquinazolin-2-yl]-2,7-diazaspiro[3.4]octan-2-yl]prop-2-en-1-one is sourced from PubChem (CID 171362921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).