4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline

C33H38FN5 — CID 170096903

IUPAC4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline
SMILESFc1c(-c2cccc3ccccc23)ccc2c(N3CC4CCCN4C3)nc(CCCCN3CCCCC3)nc12
InChIInChI=1S/C33H38FN5/c34-31-28(27-14-8-11-24-10-2-3-13-26(24)27)16-17-29-32(31)35-30(15-4-7-20-37-18-5-1-6-19-37)36-33(29)39-22-25-12-9-21-38(25)23-39/h2-3,8,10-11,13-14,16-17,25H,1,4-7,9,12,15,18-23H2
InChIKeyNGUFCNZXKZPFQK-UHFFFAOYSA-N
MW523.70 g/mol
LogP6.64
Rot. Bonds7

About 4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline

4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline (PubChem CID 170096903) has the molecular formula C33H38FN5 and a molecular weight of 523.70 g/mol. Its IUPAC name is 4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline.

Molecular Properties

Compound Name4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline
PubChem CID170096903
Molecular FormulaC33H38FN5
Molecular Weight523.70 g/mol
Exact Mass523.31
IUPAC Name4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline
SMILESFc1c(-c2cccc3ccccc23)ccc2c(N3CC4CCCN4C3)nc(CCCCN3CCCCC3)nc12
InChIInChI=1S/C33H38FN5/c34-31-28(27-14-8-11-24-10-2-3-13-26(24)27)16-17-29-32(31)35-30(15-4-7-20-37-18-5-1-6-19-37)36-33(29)39-22-25-12-9-21-38(25)23-39/h2-3,8,10-11,13-14,16-17,25H,1,4-7,9,12,15,18-23H2
InChIKeyNGUFCNZXKZPFQK-UHFFFAOYSA-N
XLogP6.64
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.70
LogP ≤ 56.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline?
The IUPAC name of 4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline (CID 170096903) is 4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline.
What is the SMILES notation for 4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline?
The canonical SMILES for 4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline is Fc1c(-c2cccc3ccccc23)ccc2c(N3CC4CCCN4C3)nc(CCCCN3CCCCC3)nc12.
What is the InChIKey of 4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline?
The InChIKey is NGUFCNZXKZPFQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38FN5/c34-31-28(27-14-8-11-24-10-2-3-13-26(24)27)16-17-29-32(31)35-30(15-4-7-20-37-18-5-1-6-19-37)36-33(29)39-22-25-12-9-21-38(25)23-39/h2-3,8,10-11,13-14,16-17,25H,1,4-7,9,12,15,18-23H2.
What are the key properties of 4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline?
4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline has a molecular weight of 523.70 g/mol, XLogP of 6.64, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3,5,6,7,7a-hexahydropyrrolo[1,2-c]imidazol-2-yl)-8-fluoro-7-naphthalen-1-yl-2-(4-piperidin-1-ylbutyl)quinazoline is sourced from PubChem (CID 170096903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).