N'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide

C36H32N4O2 — CID 70936463

IUPACN'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide
SMILESCCn1c2ccccc2c2cc(-c3cc(-c4ccc(C)cc4)nc(-c4ccc(NC(=O)CC(=O)NC)cc4)c3)ccc21
InChIInChI=1S/C36H32N4O2/c1-4-40-33-8-6-5-7-29(33)30-19-26(15-18-34(30)40)27-20-31(24-11-9-23(2)10-12-24)39-32(21-27)25-13-16-28(17-14-25)38-36(42)22-35(41)37-3/h5-21H,4,22H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyKQRMYCBLRGLPBW-UHFFFAOYSA-N
MW552.68 g/mol
LogP7.59
Rot. Bonds7

About N'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide

N'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide (PubChem CID 70936463) has the molecular formula C36H32N4O2 and a molecular weight of 552.68 g/mol. Its IUPAC name is N'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide.

Molecular Properties

Compound NameN'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide
PubChem CID70936463
Molecular FormulaC36H32N4O2
Molecular Weight552.68 g/mol
Exact Mass552.25
IUPAC NameN'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide
SMILESCCn1c2ccccc2c2cc(-c3cc(-c4ccc(C)cc4)nc(-c4ccc(NC(=O)CC(=O)NC)cc4)c3)ccc21
InChIInChI=1S/C36H32N4O2/c1-4-40-33-8-6-5-7-29(33)30-19-26(15-18-34(30)40)27-20-31(24-11-9-23(2)10-12-24)39-32(21-27)25-13-16-28(17-14-25)38-36(42)22-35(41)37-3/h5-21H,4,22H2,1-3H3,(H,37,41)(H,38,42)
InChIKeyKQRMYCBLRGLPBW-UHFFFAOYSA-N
XLogP7.59
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 57.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide?
The IUPAC name of N'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide (CID 70936463) is N'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide.
What is the SMILES notation for N'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide?
The canonical SMILES for N'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide is CCn1c2ccccc2c2cc(-c3cc(-c4ccc(C)cc4)nc(-c4ccc(NC(=O)CC(=O)NC)cc4)c3)ccc21.
What is the InChIKey of N'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide?
The InChIKey is KQRMYCBLRGLPBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32N4O2/c1-4-40-33-8-6-5-7-29(33)30-19-26(15-18-34(30)40)27-20-31(24-11-9-23(2)10-12-24)39-32(21-27)25-13-16-28(17-14-25)38-36(42)22-35(41)37-3/h5-21H,4,22H2,1-3H3,(H,37,41)(H,38,42).
What are the key properties of N'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide?
N'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide has a molecular weight of 552.68 g/mol, XLogP of 7.59, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[4-(9-ethylcarbazol-3-yl)-6-(4-methylphenyl)-2-pyridinyl]phenyl]-N-methylpropanediamide is sourced from PubChem (CID 70936463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).