8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine

C29H30N4 — CID 154655038

IUPAC8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine
SMILESc1cc(CN2CCCCC2)cc(-c2ccc3c(c2)C(c2cc4cnccc4[nH]2)=NCCC3)c1
InChIInChI=1S/C29H30N4/c1-2-14-33(15-3-1)20-21-6-4-7-23(16-21)24-10-9-22-8-5-12-31-29(26(22)17-24)28-18-25-19-30-13-11-27(25)32-28/h4,6-7,9-11,13,16-19,32H,1-3,5,8,12,14-15,20H2
InChIKeyCQJRFTRFVNGMAL-UHFFFAOYSA-N
MW434.59 g/mol
LogP6.00
Rot. Bonds4

About 8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine

8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine (PubChem CID 154655038) has the molecular formula C29H30N4 and a molecular weight of 434.59 g/mol. Its IUPAC name is 8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine.

Molecular Properties

Compound Name8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine
PubChem CID154655038
Molecular FormulaC29H30N4
Molecular Weight434.59 g/mol
Exact Mass434.25
IUPAC Name8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine
SMILESc1cc(CN2CCCCC2)cc(-c2ccc3c(c2)C(c2cc4cnccc4[nH]2)=NCCC3)c1
InChIInChI=1S/C29H30N4/c1-2-14-33(15-3-1)20-21-6-4-7-23(16-21)24-10-9-22-8-5-12-31-29(26(22)17-24)28-18-25-19-30-13-11-27(25)32-28/h4,6-7,9-11,13,16-19,32H,1-3,5,8,12,14-15,20H2
InChIKeyCQJRFTRFVNGMAL-UHFFFAOYSA-N
XLogP6.00
TPSA44.28 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.59
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine?
The IUPAC name of 8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine (CID 154655038) is 8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine.
What is the SMILES notation for 8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine?
The canonical SMILES for 8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine is c1cc(CN2CCCCC2)cc(-c2ccc3c(c2)C(c2cc4cnccc4[nH]2)=NCCC3)c1.
What is the InChIKey of 8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine?
The InChIKey is CQJRFTRFVNGMAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N4/c1-2-14-33(15-3-1)20-21-6-4-7-23(16-21)24-10-9-22-8-5-12-31-29(26(22)17-24)28-18-25-19-30-13-11-27(25)32-28/h4,6-7,9-11,13,16-19,32H,1-3,5,8,12,14-15,20H2.
What are the key properties of 8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine?
8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine has a molecular weight of 434.59 g/mol, XLogP of 6.00, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(piperidin-1-ylmethyl)phenyl]-1-(1H-pyrrolo[3,2-c]pyridin-2-yl)-4,5-dihydro-3H-2-benzazepine is sourced from PubChem (CID 154655038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).