6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline

C26H30N6O — CID 42162963

IUPAC6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline
SMILESCCOc1ccc2nc(N3CCCN(Cc4cccn4-c4cccnc4)CC3)nc(C)c2c1
InChIInChI=1S/C26H30N6O/c1-3-33-23-9-10-25-24(17-23)20(2)28-26(29-25)31-13-6-12-30(15-16-31)19-22-8-5-14-32(22)21-7-4-11-27-18-21/h4-5,7-11,14,17-18H,3,6,12-13,15-16,19H2,1-2H3
InChIKeyNLKMCSRUWBUTFX-UHFFFAOYSA-N
MW442.57 g/mol
LogP4.23
Rot. Bonds6

About 6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline

6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline (PubChem CID 42162963) has the molecular formula C26H30N6O and a molecular weight of 442.57 g/mol. Its IUPAC name is 6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline.

Molecular Properties

Compound Name6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline
PubChem CID42162963
Molecular FormulaC26H30N6O
Molecular Weight442.57 g/mol
Exact Mass442.25
IUPAC Name6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline
SMILESCCOc1ccc2nc(N3CCCN(Cc4cccn4-c4cccnc4)CC3)nc(C)c2c1
InChIInChI=1S/C26H30N6O/c1-3-33-23-9-10-25-24(17-23)20(2)28-26(29-25)31-13-6-12-30(15-16-31)19-22-8-5-14-32(22)21-7-4-11-27-18-21/h4-5,7-11,14,17-18H,3,6,12-13,15-16,19H2,1-2H3
InChIKeyNLKMCSRUWBUTFX-UHFFFAOYSA-N
XLogP4.23
TPSA59.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.57
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline?
The IUPAC name of 6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline (CID 42162963) is 6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline.
What is the SMILES notation for 6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline?
The canonical SMILES for 6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline is CCOc1ccc2nc(N3CCCN(Cc4cccn4-c4cccnc4)CC3)nc(C)c2c1.
What is the InChIKey of 6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline?
The InChIKey is NLKMCSRUWBUTFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N6O/c1-3-33-23-9-10-25-24(17-23)20(2)28-26(29-25)31-13-6-12-30(15-16-31)19-22-8-5-14-32(22)21-7-4-11-27-18-21/h4-5,7-11,14,17-18H,3,6,12-13,15-16,19H2,1-2H3.
What are the key properties of 6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline?
6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline has a molecular weight of 442.57 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethoxy-4-methyl-2-[4-[(1-pyridin-3-ylpyrrol-2-yl)methyl]-1,4-diazepan-1-yl]quinazoline is sourced from PubChem (CID 42162963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).