7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline

C31H33N5O2 — CID 24738458

IUPAC7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline
SMILESCOc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCCCc1nc2ccccc2n1C
InChIInChI=1S/C31H33N5O2/c1-35-27-14-7-6-13-25(27)34-30(35)15-9-17-38-29-18-24-26(19-28(29)37-2)32-21-33-31(24)36-16-8-12-23(20-36)22-10-4-3-5-11-22/h3-7,10-11,13-14,18-19,21,23H,8-9,12,15-17,20H2,1-2H3
InChIKeyBKHNNIXZWBICGR-UHFFFAOYSA-N
MW507.64 g/mol
LogP5.92
Rot. Bonds8

About 7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline

7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline (PubChem CID 24738458) has the molecular formula C31H33N5O2 and a molecular weight of 507.64 g/mol. Its IUPAC name is 7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline.

Molecular Properties

Compound Name7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline
PubChem CID24738458
Molecular FormulaC31H33N5O2
Molecular Weight507.64 g/mol
Exact Mass507.26
IUPAC Name7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline
SMILESCOc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCCCc1nc2ccccc2n1C
InChIInChI=1S/C31H33N5O2/c1-35-27-14-7-6-13-25(27)34-30(35)15-9-17-38-29-18-24-26(19-28(29)37-2)32-21-33-31(24)36-16-8-12-23(20-36)22-10-4-3-5-11-22/h3-7,10-11,13-14,18-19,21,23H,8-9,12,15-17,20H2,1-2H3
InChIKeyBKHNNIXZWBICGR-UHFFFAOYSA-N
XLogP5.92
TPSA65.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.64
LogP ≤ 55.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline?
The IUPAC name of 7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline (CID 24738458) is 7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline.
What is the SMILES notation for 7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline?
The canonical SMILES for 7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline is COc1cc2ncnc(N3CCCC(c4ccccc4)C3)c2cc1OCCCc1nc2ccccc2n1C.
What is the InChIKey of 7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline?
The InChIKey is BKHNNIXZWBICGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O2/c1-35-27-14-7-6-13-25(27)34-30(35)15-9-17-38-29-18-24-26(19-28(29)37-2)32-21-33-31(24)36-16-8-12-23(20-36)22-10-4-3-5-11-22/h3-7,10-11,13-14,18-19,21,23H,8-9,12,15-17,20H2,1-2H3.
What are the key properties of 7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline?
7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline has a molecular weight of 507.64 g/mol, XLogP of 5.92, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-[3-(1-methylbenzimidazol-2-yl)propoxy]-4-(3-phenylpiperidin-1-yl)quinazoline is sourced from PubChem (CID 24738458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).