1-[7-[4-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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 174004840

IUPAC1-[7-[4-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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
SMILES[H]/N=C/C(C[C@H](CC(C)C)Nc1nc(N2CCC3(CN(C(=O)C=C)C3)C2)nc2c1CCC(C)(C)C2)=NN
InChIInChI=1S/C27H42N8O/c1-6-23(36)35-16-27(17-35)9-10-34(15-27)25-31-22-13-26(4,5)8-7-21(22)24(32-25)30-19(11-18(2)3)12-20(14-28)33-29/h6,14,18-19,28H,1,7-13,15-17,29H2,2-5H3,(H,30,31,32)/b28-14+,33-20?/t19-/m0/s1
InChIKeyAHDYQBYNOCLVOP-IAIPQOLQSA-N
MW494.69 g/mol
LogP3.40
Rot. Bonds9

About 1-[7-[4-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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 174004840) has the molecular formula C27H42N8O and a molecular weight of 494.69 g/mol. Its IUPAC name is 1-[7-[4-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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 CID174004840
Molecular FormulaC27H42N8O
Molecular Weight494.69 g/mol
Exact Mass494.35
IUPAC Name1-[7-[4-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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
SMILES[H]/N=C/C(C[C@H](CC(C)C)Nc1nc(N2CCC3(CN(C(=O)C=C)C3)C2)nc2c1CCC(C)(C)C2)=NN
InChIInChI=1S/C27H42N8O/c1-6-23(36)35-16-27(17-35)9-10-34(15-27)25-31-22-13-26(4,5)8-7-21(22)24(32-25)30-19(11-18(2)3)12-20(14-28)33-29/h6,14,18-19,28H,1,7-13,15-17,29H2,2-5H3,(H,30,31,32)/b28-14+,33-20?/t19-/m0/s1
InChIKeyAHDYQBYNOCLVOP-IAIPQOLQSA-N
XLogP3.40
TPSA123.59 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.69
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[7-[4-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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 174004840) is 1-[7-[4-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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 [H]/N=C/C(C[C@H](CC(C)C)Nc1nc(N2CCC3(CN(C(=O)C=C)C3)C2)nc2c1CCC(C)(C)C2)=NN.
What is the InChIKey of 1-[7-[4-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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 AHDYQBYNOCLVOP-IAIPQOLQSA-N. The full InChI is InChI=1S/C27H42N8O/c1-6-23(36)35-16-27(17-35)9-10-34(15-27)25-31-22-13-26(4,5)8-7-21(22)24(32-25)30-19(11-18(2)3)12-20(14-28)33-29/h6,14,18-19,28H,1,7-13,15-17,29H2,2-5H3,(H,30,31,32)/b28-14+,33-20?/t19-/m0/s1.
What are the key properties of 1-[7-[4-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-[4-[[(4S)-2-hydrazinylidene-1-imino-6-methylheptan-4-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 174004840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).