12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide

C41H41Cl2N5O2 — CID 123349868

IUPAC12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide
SMILESCCN(CC)CCCOc1ncccc1NC(=O)c1[nH]c2cc(Cl)cc3c2c1C1=C(c2ccccc2)C(C)CC=CN1C3c1ccc(Cl)cc1
InChIInChI=1S/C41H41Cl2N5O2/c1-4-47(5-2)21-11-23-50-41-32(15-9-20-44-41)46-40(49)37-36-35-31(24-30(43)25-33(35)45-37)38(28-16-18-29(42)19-17-28)48-22-10-12-26(3)34(39(36)48)27-13-7-6-8-14-27/h6-10,13-20,22,24-26,38,45H,4-5,11-12,21,23H2,1-3H3,(H,46,49)
InChIKeyJJECUISZLBWBRG-UHFFFAOYSA-N
MW706.72 g/mol
LogP10.06
Rot. Bonds11

About 12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide

12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide (PubChem CID 123349868) has the molecular formula C41H41Cl2N5O2 and a molecular weight of 706.72 g/mol. Its IUPAC name is 12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide.

Molecular Properties

Compound Name12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide
PubChem CID123349868
Molecular FormulaC41H41Cl2N5O2
Molecular Weight706.72 g/mol
Exact Mass705.26
IUPAC Name12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide
SMILESCCN(CC)CCCOc1ncccc1NC(=O)c1[nH]c2cc(Cl)cc3c2c1C1=C(c2ccccc2)C(C)CC=CN1C3c1ccc(Cl)cc1
InChIInChI=1S/C41H41Cl2N5O2/c1-4-47(5-2)21-11-23-50-41-32(15-9-20-44-41)46-40(49)37-36-35-31(24-30(43)25-33(35)45-37)38(28-16-18-29(42)19-17-28)48-22-10-12-26(3)34(39(36)48)27-13-7-6-8-14-27/h6-10,13-20,22,24-26,38,45H,4-5,11-12,21,23H2,1-3H3,(H,46,49)
InChIKeyJJECUISZLBWBRG-UHFFFAOYSA-N
XLogP10.06
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.72
LogP ≤ 510.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide?
The IUPAC name of 12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide (CID 123349868) is 12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide.
What is the SMILES notation for 12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide?
The canonical SMILES for 12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide is CCN(CC)CCCOc1ncccc1NC(=O)c1[nH]c2cc(Cl)cc3c2c1C1=C(c2ccccc2)C(C)CC=CN1C3c1ccc(Cl)cc1.
What is the InChIKey of 12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide?
The InChIKey is JJECUISZLBWBRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41Cl2N5O2/c1-4-47(5-2)21-11-23-50-41-32(15-9-20-44-41)46-40(49)37-36-35-31(24-30(43)25-33(35)45-37)38(28-16-18-29(42)19-17-28)48-22-10-12-26(3)34(39(36)48)27-13-7-6-8-14-27/h6-10,13-20,22,24-26,38,45H,4-5,11-12,21,23H2,1-3H3,(H,46,49).
What are the key properties of 12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide?
12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide has a molecular weight of 706.72 g/mol, XLogP of 10.06, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-chloro-9-(4-chlorophenyl)-N-[2-[3-(diethylamino)propoxy]-3-pyridinyl]-4-methyl-3-phenyl-8,15-diazatetracyclo[8.6.1.02,8.014,17]heptadeca-1(16),2,6,10(17),11,13-hexaene-16-carboxamide is sourced from PubChem (CID 123349868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).