4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline

C29H39N5 — CID 26326809

IUPAC4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline
SMILESCc1cc2nc(N3CCCN(C4CCN(CCc5ccccc5)CC4)CC3)nc(C)c2cc1C
InChIInChI=1S/C29H39N5/c1-22-20-27-24(3)30-29(31-28(27)21-23(22)2)34-14-7-13-33(18-19-34)26-11-16-32(17-12-26)15-10-25-8-5-4-6-9-25/h4-6,8-9,20-21,26H,7,10-19H2,1-3H3
InChIKeyLYPXUZFHIKUBHA-UHFFFAOYSA-N
MW457.67 g/mol
LogP4.77
Rot. Bonds5

About 4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline

4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline (PubChem CID 26326809) has the molecular formula C29H39N5 and a molecular weight of 457.67 g/mol. Its IUPAC name is 4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline.

Molecular Properties

Compound Name4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline
PubChem CID26326809
Molecular FormulaC29H39N5
Molecular Weight457.67 g/mol
Exact Mass457.32
IUPAC Name4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline
SMILESCc1cc2nc(N3CCCN(C4CCN(CCc5ccccc5)CC4)CC3)nc(C)c2cc1C
InChIInChI=1S/C29H39N5/c1-22-20-27-24(3)30-29(31-28(27)21-23(22)2)34-14-7-13-33(18-19-34)26-11-16-32(17-12-26)15-10-25-8-5-4-6-9-25/h4-6,8-9,20-21,26H,7,10-19H2,1-3H3
InChIKeyLYPXUZFHIKUBHA-UHFFFAOYSA-N
XLogP4.77
TPSA35.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.67
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline?
The IUPAC name of 4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline (CID 26326809) is 4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline.
What is the SMILES notation for 4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline?
The canonical SMILES for 4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline is Cc1cc2nc(N3CCCN(C4CCN(CCc5ccccc5)CC4)CC3)nc(C)c2cc1C.
What is the InChIKey of 4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline?
The InChIKey is LYPXUZFHIKUBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5/c1-22-20-27-24(3)30-29(31-28(27)21-23(22)2)34-14-7-13-33(18-19-34)26-11-16-32(17-12-26)15-10-25-8-5-4-6-9-25/h4-6,8-9,20-21,26H,7,10-19H2,1-3H3.
What are the key properties of 4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline?
4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline has a molecular weight of 457.67 g/mol, XLogP of 4.77, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6,7-trimethyl-2-[4-[1-(2-phenylethyl)piperidin-4-yl]-1,4-diazepan-1-yl]quinazoline is sourced from PubChem (CID 26326809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).