1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide

C33H39N5O3 — CID 143992927

IUPAC1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide
SMILESC=CC1=C(C=C)CC(NC(=O)C2(Cc3ccccc3)CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)CC1
InChIInChI=1S/C33H39N5O3/c1-5-23-12-13-25(18-24(23)6-2)35-31(39)33(21-22-10-8-7-9-11-22)14-16-38(17-15-33)32-36-27-20-29(41-4)28(40-3)19-26(27)30(34)37-32/h5-11,19-20,25H,1-2,12-18,21H2,3-4H3,(H,35,39)(H2,34,36,37)
InChIKeyMBLVKOHRZFJRAA-UHFFFAOYSA-N
MW553.71 g/mol
LogP5.40
Rot. Bonds9

About 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide

1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide (PubChem CID 143992927) has the molecular formula C33H39N5O3 and a molecular weight of 553.71 g/mol. Its IUPAC name is 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide
PubChem CID143992927
Molecular FormulaC33H39N5O3
Molecular Weight553.71 g/mol
Exact Mass553.31
IUPAC Name1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide
SMILESC=CC1=C(C=C)CC(NC(=O)C2(Cc3ccccc3)CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)CC1
InChIInChI=1S/C33H39N5O3/c1-5-23-12-13-25(18-24(23)6-2)35-31(39)33(21-22-10-8-7-9-11-22)14-16-38(17-15-33)32-36-27-20-29(41-4)28(40-3)19-26(27)30(34)37-32/h5-11,19-20,25H,1-2,12-18,21H2,3-4H3,(H,35,39)(H2,34,36,37)
InChIKeyMBLVKOHRZFJRAA-UHFFFAOYSA-N
XLogP5.40
TPSA102.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.71
LogP ≤ 55.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-benzyl-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid
CID 160650056
4-benzyl-N-cyclopentyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxamide
CID 135923305
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzylpiperidine-4-carboxylic acid;1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[[4-(trifluoromethoxy)phenyl]methyl]piperidine-4-carboxamide
CID 160711366
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-(pyridin-3-ylmethyl)piperidine-4-carboxamide;4-benzyl-1-(6,7-dimethoxy-4-oxo-3H-quinazolin-2-yl)piperidine-4-carboxylic acid
CID 158805663
2-(4-benzylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine;hydrochloride
CID 45259798
N-benzyl-1-(6,7-dimethoxy-4-morpholin-4-ylquinazolin-2-yl)-4-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 59327421
benzyl N-[3-[4-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperazin-1-yl]-3-oxopropyl]carbamate;hydrochloride
CID 67630058
6,7-dimethoxy-2-[4-(2-methoxyphenyl)piperazin-1-yl]quinazolin-4-amine
CID 3076908
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidine-4-thione
CID 14231098
2-[1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-4-yl]ethylcarbamic acid
CID 67137425
2-(4-cyclopropylpiperazin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 133299285
2-(4-ethylpiperidin-1-yl)-6,7-dimethoxyquinazolin-4-amine
CID 166201599

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide?
The IUPAC name of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide (CID 143992927) is 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide?
The canonical SMILES for 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide is C=CC1=C(C=C)CC(NC(=O)C2(Cc3ccccc3)CCN(c3nc(N)c4cc(OC)c(OC)cc4n3)CC2)CC1.
What is the InChIKey of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide?
The InChIKey is MBLVKOHRZFJRAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39N5O3/c1-5-23-12-13-25(18-24(23)6-2)35-31(39)33(21-22-10-8-7-9-11-22)14-16-38(17-15-33)32-36-27-20-29(41-4)28(40-3)19-26(27)30(34)37-32/h5-11,19-20,25H,1-2,12-18,21H2,3-4H3,(H,35,39)(H2,34,36,37).
What are the key properties of 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide?
1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide has a molecular weight of 553.71 g/mol, XLogP of 5.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-4-benzyl-N-[3,4-bis(ethenyl)cyclohex-3-en-1-yl]piperidine-4-carboxamide is sourced from PubChem (CID 143992927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).