(E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide

C30H36ClN5O2 — CID 44534308

IUPAC(E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc2[nH]cc(C3CCN(CC4CCC(NC(=O)/C=C/c5ccccc5Cl)CC4)CC3)c2n1
InChIInChI=1S/C30H36ClN5O2/c1-20(37)33-28-12-11-27-30(35-28)25(18-32-27)22-14-16-36(17-15-22)19-21-6-9-24(10-7-21)34-29(38)13-8-23-4-2-3-5-26(23)31/h2-5,8,11-13,18,21-22,24,32H,6-7,9-10,14-17,19H2,1H3,(H,34,38)(H,33,35,37)/b13-8+
InChIKeyXQIRZBBDMJYSQX-MDWZMJQESA-N
MW534.10 g/mol
LogP5.74
Rot. Bonds7

About (E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide

(E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide (PubChem CID 44534308) has the molecular formula C30H36ClN5O2 and a molecular weight of 534.10 g/mol. Its IUPAC name is (E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide
PubChem CID44534308
Molecular FormulaC30H36ClN5O2
Molecular Weight534.10 g/mol
Exact Mass533.26
IUPAC Name(E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide
SMILESCC(=O)Nc1ccc2[nH]cc(C3CCN(CC4CCC(NC(=O)/C=C/c5ccccc5Cl)CC4)CC3)c2n1
InChIInChI=1S/C30H36ClN5O2/c1-20(37)33-28-12-11-27-30(35-28)25(18-32-27)22-14-16-36(17-15-22)19-21-6-9-24(10-7-21)34-29(38)13-8-23-4-2-3-5-26(23)31/h2-5,8,11-13,18,21-22,24,32H,6-7,9-10,14-17,19H2,1H3,(H,34,38)(H,33,35,37)/b13-8+
InChIKeyXQIRZBBDMJYSQX-MDWZMJQESA-N
XLogP5.74
TPSA90.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.10
LogP ≤ 55.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide (CID 44534308) is (E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide is CC(=O)Nc1ccc2[nH]cc(C3CCN(CC4CCC(NC(=O)/C=C/c5ccccc5Cl)CC4)CC3)c2n1.
What is the InChIKey of (E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide?
The InChIKey is XQIRZBBDMJYSQX-MDWZMJQESA-N. The full InChI is InChI=1S/C30H36ClN5O2/c1-20(37)33-28-12-11-27-30(35-28)25(18-32-27)22-14-16-36(17-15-22)19-21-6-9-24(10-7-21)34-29(38)13-8-23-4-2-3-5-26(23)31/h2-5,8,11-13,18,21-22,24,32H,6-7,9-10,14-17,19H2,1H3,(H,34,38)(H,33,35,37)/b13-8+.
What are the key properties of (E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide?
(E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide has a molecular weight of 534.10 g/mol, XLogP of 5.74, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-[[4-(5-acetamido-1H-pyrrolo[3,2-b]pyridin-3-yl)piperidin-1-yl]methyl]cyclohexyl]-3-(2-chlorophenyl)prop-2-enamide is sourced from PubChem (CID 44534308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).