3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide

C33H40N6O4 — CID 170125064

IUPAC3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide
SMILESCOC1(Cn2cnc3cc(NC(=O)CCn4ccnc4)ccc3c2=O)CCN(C(=O)C[C@H](c2ccccc2)C(C)C)CC1
InChIInChI=1S/C33H40N6O4/c1-24(2)28(25-7-5-4-6-8-25)20-31(41)38-16-12-33(43-3,13-17-38)21-39-23-35-29-19-26(9-10-27(29)32(39)42)36-30(40)11-15-37-18-14-34-22-37/h4-10,14,18-19,22-24,28H,11-13,15-17,20-21H2,1-3H3,(H,36,40)/t28-/m0/s1
InChIKeyXSOJUJHXZLMHJB-NDEPHWFRSA-N
MW584.72 g/mol
LogP4.46
Rot. Bonds11

About 3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide

3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide (PubChem CID 170125064) has the molecular formula C33H40N6O4 and a molecular weight of 584.72 g/mol. Its IUPAC name is 3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide.

Molecular Properties

Compound Name3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide
PubChem CID170125064
Molecular FormulaC33H40N6O4
Molecular Weight584.72 g/mol
Exact Mass584.31
IUPAC Name3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide
SMILESCOC1(Cn2cnc3cc(NC(=O)CCn4ccnc4)ccc3c2=O)CCN(C(=O)C[C@H](c2ccccc2)C(C)C)CC1
InChIInChI=1S/C33H40N6O4/c1-24(2)28(25-7-5-4-6-8-25)20-31(41)38-16-12-33(43-3,13-17-38)21-39-23-35-29-19-26(9-10-27(29)32(39)42)36-30(40)11-15-37-18-14-34-22-37/h4-10,14,18-19,22-24,28H,11-13,15-17,20-21H2,1-3H3,(H,36,40)/t28-/m0/s1
InChIKeyXSOJUJHXZLMHJB-NDEPHWFRSA-N
XLogP4.46
TPSA111.35 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide?
The IUPAC name of 3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide (CID 170125064) is 3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide.
What is the SMILES notation for 3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide?
The canonical SMILES for 3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide is COC1(Cn2cnc3cc(NC(=O)CCn4ccnc4)ccc3c2=O)CCN(C(=O)C[C@H](c2ccccc2)C(C)C)CC1.
What is the InChIKey of 3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide?
The InChIKey is XSOJUJHXZLMHJB-NDEPHWFRSA-N. The full InChI is InChI=1S/C33H40N6O4/c1-24(2)28(25-7-5-4-6-8-25)20-31(41)38-16-12-33(43-3,13-17-38)21-39-23-35-29-19-26(9-10-27(29)32(39)42)36-30(40)11-15-37-18-14-34-22-37/h4-10,14,18-19,22-24,28H,11-13,15-17,20-21H2,1-3H3,(H,36,40)/t28-/m0/s1.
What are the key properties of 3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide?
3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide has a molecular weight of 584.72 g/mol, XLogP of 4.46, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-imidazol-1-yl-N-[3-[[4-methoxy-1-[(3S)-4-methyl-3-phenylpentanoyl]piperidin-4-yl]methyl]-4-oxoquinazolin-7-yl]propanamide is sourced from PubChem (CID 170125064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).