1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol

C31H34Cl2N4O3 — CID 146206817

IUPAC1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)ccc1CNCC(C)(C)O
InChIInChI=1S/C31H34Cl2N4O3/c1-18(34)20-13-15-26(37-30(20)40-5)24-11-7-9-22(28(24)33)21-8-6-10-23(27(21)32)25-14-12-19(29(36-25)39-4)16-35-17-31(2,3)38/h6-15,18,35,38H,16-17,34H2,1-5H3/t18-/m0/s1
InChIKeyBHSMKOQGVQLFCX-SFHVURJKSA-N
MW581.54 g/mol
LogP6.68
Rot. Bonds10

About 1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol

1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol (PubChem CID 146206817) has the molecular formula C31H34Cl2N4O3 and a molecular weight of 581.54 g/mol. Its IUPAC name is 1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol.

Molecular Properties

Compound Name1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol
PubChem CID146206817
Molecular FormulaC31H34Cl2N4O3
Molecular Weight581.54 g/mol
Exact Mass580.20
IUPAC Name1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol
SMILESCOc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)ccc1CNCC(C)(C)O
InChIInChI=1S/C31H34Cl2N4O3/c1-18(34)20-13-15-26(37-30(20)40-5)24-11-7-9-22(28(24)33)21-8-6-10-23(27(21)32)25-14-12-19(29(36-25)39-4)16-35-17-31(2,3)38/h6-15,18,35,38H,16-17,34H2,1-5H3/t18-/m0/s1
InChIKeyBHSMKOQGVQLFCX-SFHVURJKSA-N
XLogP6.68
TPSA102.52 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.54
LogP ≤ 56.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol?
The IUPAC name of 1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol (CID 146206817) is 1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol.
What is the SMILES notation for 1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol?
The canonical SMILES for 1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol is COc1nc(-c2cccc(-c3cccc(-c4ccc([C@H](C)N)c(OC)n4)c3Cl)c2Cl)ccc1CNCC(C)(C)O.
What is the InChIKey of 1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol?
The InChIKey is BHSMKOQGVQLFCX-SFHVURJKSA-N. The full InChI is InChI=1S/C31H34Cl2N4O3/c1-18(34)20-13-15-26(37-30(20)40-5)24-11-7-9-22(28(24)33)21-8-6-10-23(27(21)32)25-14-12-19(29(36-25)39-4)16-35-17-31(2,3)38/h6-15,18,35,38H,16-17,34H2,1-5H3/t18-/m0/s1.
What are the key properties of 1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol?
1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol has a molecular weight of 581.54 g/mol, XLogP of 6.68, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[6-[3-[3-[5-[(1S)-1-aminoethyl]-6-methoxy-2-pyridinyl]-2-chlorophenyl]-2-chlorophenyl]-2-methoxy-3-pyridinyl]methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 146206817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).