N-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide

C33H37Cl2N5O3 — CID 146198785

IUPACN-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)ccc1CNC(C)(C)CNC(C)=O
InChIInChI=1S/C33H37Cl2N5O3/c1-19(36)22-14-16-28(40-32(22)43-6)26-12-8-10-24(30(26)35)23-9-7-11-25(29(23)34)27-15-13-21(31(39-27)42-5)17-38-33(3,4)18-37-20(2)41/h7-16,19,38H,17-18,36H2,1-6H3,(H,37,41)/t19-/m0/s1
InChIKeyZNUHATAPJCVWJA-IBGZPJMESA-N
MW622.60 g/mol
LogP6.83
Rot. Bonds11

About N-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide

N-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide (PubChem CID 146198785) has the molecular formula C33H37Cl2N5O3 and a molecular weight of 622.60 g/mol. Its IUPAC name is N-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide.

Molecular Properties

Compound NameN-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide
PubChem CID146198785
Molecular FormulaC33H37Cl2N5O3
Molecular Weight622.60 g/mol
Exact Mass621.23
IUPAC NameN-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)ccc1CNC(C)(C)CNC(C)=O
InChIInChI=1S/C33H37Cl2N5O3/c1-19(36)22-14-16-28(40-32(22)43-6)26-12-8-10-24(30(26)35)23-9-7-11-25(29(23)34)27-15-13-21(31(39-27)42-5)17-38-33(3,4)18-37-20(2)41/h7-16,19,38H,17-18,36H2,1-6H3,(H,37,41)/t19-/m0/s1
InChIKeyZNUHATAPJCVWJA-IBGZPJMESA-N
XLogP6.83
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.60
LogP ≤ 56.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide?
The IUPAC name of N-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide (CID 146198785) is N-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide.
What is the SMILES notation for N-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide?
The canonical SMILES for N-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide is COc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)ccc1CNC(C)(C)CNC(C)=O.
What is the InChIKey of N-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide?
The InChIKey is ZNUHATAPJCVWJA-IBGZPJMESA-N. The full InChI is InChI=1S/C33H37Cl2N5O3/c1-19(36)22-14-16-28(40-32(22)43-6)26-12-8-10-24(30(26)35)23-9-7-11-25(29(23)34)27-15-13-21(31(39-27)42-5)17-38-33(3,4)18-37-20(2)41/h7-16,19,38H,17-18,36H2,1-6H3,(H,37,41)/t19-/m0/s1.
What are the key properties of N-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide?
N-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide has a molecular weight of 622.60 g/mol, XLogP of 6.83, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropyl]acetamide is sourced from PubChem (CID 146198785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).