N-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine

C34H42N6 — CID 154654993

IUPACN-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C(/C)CN1CCCCC1)c1ccc2c(c1)C(c1cc3c(N4CCCCC4)nccc3[nH]1)=CCNC2
InChIInChI=1S/C34H42N6/c1-25(24-39-15-5-3-6-16-39)19-28(22-35-2)26-9-10-27-23-36-13-11-29(30(27)20-26)33-21-31-32(38-33)12-14-37-34(31)40-17-7-4-8-18-40/h9-12,14,19-22,36,38H,2-8,13,15-18,23-24H2,1H3/b25-19+,28-22+
InChIKeyCADQOHULKLBWHH-QAJQROODSA-N
MW534.75 g/mol
LogP6.56
Rot. Bonds7

About N-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine

N-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine (PubChem CID 154654993) has the molecular formula C34H42N6 and a molecular weight of 534.75 g/mol. Its IUPAC name is N-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine.

Molecular Properties

Compound NameN-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine
PubChem CID154654993
Molecular FormulaC34H42N6
Molecular Weight534.75 g/mol
Exact Mass534.35
IUPAC NameN-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine
SMILESC=N/C=C(\C=C(/C)CN1CCCCC1)c1ccc2c(c1)C(c1cc3c(N4CCCCC4)nccc3[nH]1)=CCNC2
InChIInChI=1S/C34H42N6/c1-25(24-39-15-5-3-6-16-39)19-28(22-35-2)26-9-10-27-23-36-13-11-29(30(27)20-26)33-21-31-32(38-33)12-14-37-34(31)40-17-7-4-8-18-40/h9-12,14,19-22,36,38H,2-8,13,15-18,23-24H2,1H3/b25-19+,28-22+
InChIKeyCADQOHULKLBWHH-QAJQROODSA-N
XLogP6.56
TPSA59.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.75
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine?
The IUPAC name of N-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine (CID 154654993) is N-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine.
What is the SMILES notation for N-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine?
The canonical SMILES for N-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine is C=N/C=C(\C=C(/C)CN1CCCCC1)c1ccc2c(c1)C(c1cc3c(N4CCCCC4)nccc3[nH]1)=CCNC2.
What is the InChIKey of N-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine?
The InChIKey is CADQOHULKLBWHH-QAJQROODSA-N. The full InChI is InChI=1S/C34H42N6/c1-25(24-39-15-5-3-6-16-39)19-28(22-35-2)26-9-10-27-23-36-13-11-29(30(27)20-26)33-21-31-32(38-33)12-14-37-34(31)40-17-7-4-8-18-40/h9-12,14,19-22,36,38H,2-8,13,15-18,23-24H2,1H3/b25-19+,28-22+.
What are the key properties of N-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine?
N-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine has a molecular weight of 534.75 g/mol, XLogP of 6.56, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1E,3E)-4-methyl-5-piperidin-1-yl-2-[5-(4-piperidin-1-yl-1H-pyrrolo[3,2-c]pyridin-2-yl)-2,3-dihydro-1H-2-benzazepin-7-yl]penta-1,3-dienyl]methanimine is sourced from PubChem (CID 154654993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).