N-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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

C41H37Cl2N5O3 — CID 123291945

IUPACN-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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
SMILESCC(=O)N1CCCC1COc1ncccc1NC(=O)c1[nH]c2cc(Cl)cc3c2c1C1=C(c2ccccc2)C(C)CC=CN1C3c1ccc(Cl)cc1
InChIInChI=1S/C41H37Cl2N5O3/c1-24-9-7-20-48-38(27-14-16-28(42)17-15-27)31-21-29(43)22-33-35(31)36(39(48)34(24)26-10-4-3-5-11-26)37(45-33)40(50)46-32-13-6-18-44-41(32)51-23-30-12-8-19-47(30)25(2)49/h3-7,10-11,13-18,20-22,24,30,38,45H,8-9,12,19,23H2,1-2H3,(H,46,50)
InChIKeyYXMPORMZFXSODZ-UHFFFAOYSA-N
MW718.69 g/mol
LogP9.34
Rot. Bonds7

About N-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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

N-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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 123291945) has the molecular formula C41H37Cl2N5O3 and a molecular weight of 718.69 g/mol. Its IUPAC name is N-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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 NameN-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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 CID123291945
Molecular FormulaC41H37Cl2N5O3
Molecular Weight718.69 g/mol
Exact Mass717.23
IUPAC NameN-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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
SMILESCC(=O)N1CCCC1COc1ncccc1NC(=O)c1[nH]c2cc(Cl)cc3c2c1C1=C(c2ccccc2)C(C)CC=CN1C3c1ccc(Cl)cc1
InChIInChI=1S/C41H37Cl2N5O3/c1-24-9-7-20-48-38(27-14-16-28(42)17-15-27)31-21-29(43)22-33-35(31)36(39(48)34(24)26-10-4-3-5-11-26)37(45-33)40(50)46-32-13-6-18-44-41(32)51-23-30-12-8-19-47(30)25(2)49/h3-7,10-11,13-18,20-22,24,30,38,45H,8-9,12,19,23H2,1-2H3,(H,46,50)
InChIKeyYXMPORMZFXSODZ-UHFFFAOYSA-N
XLogP9.34
TPSA90.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.69
LogP ≤ 59.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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 N-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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 N-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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 123291945) is N-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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 N-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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 N-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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 CC(=O)N1CCCC1COc1ncccc1NC(=O)c1[nH]c2cc(Cl)cc3c2c1C1=C(c2ccccc2)C(C)CC=CN1C3c1ccc(Cl)cc1.
What is the InChIKey of N-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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 YXMPORMZFXSODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H37Cl2N5O3/c1-24-9-7-20-48-38(27-14-16-28(42)17-15-27)31-21-29(43)22-33-35(31)36(39(48)34(24)26-10-4-3-5-11-26)37(45-33)40(50)46-32-13-6-18-44-41(32)51-23-30-12-8-19-47(30)25(2)49/h3-7,10-11,13-18,20-22,24,30,38,45H,8-9,12,19,23H2,1-2H3,(H,46,50).
What are the key properties of N-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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?
N-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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 718.69 g/mol, XLogP of 9.34, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(1-acetylpyrrolidin-2-yl)methoxy]-3-pyridinyl]-12-chloro-9-(4-chlorophenyl)-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 123291945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).