[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone

C27H30Cl2N4O2 — CID 11283679

IUPAC[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone
SMILESCO[C@@H]1CN(C2CCN(C(=O)c3ccc4cccnc4n3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H30Cl2N4O2/c1-35-25-17-33(12-8-20(25)15-18-4-6-22(28)23(29)16-18)21-9-13-32(14-10-21)27(34)24-7-5-19-3-2-11-30-26(19)31-24/h2-7,11,16,20-21,25H,8-10,12-15,17H2,1H3/t20-,25-/m1/s1
InChIKeyAXAAKILJQSGHDI-CJFMBICVSA-N
MW513.47 g/mol
LogP5.12
Rot. Bonds5

About [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone

[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone (PubChem CID 11283679) has the molecular formula C27H30Cl2N4O2 and a molecular weight of 513.47 g/mol. Its IUPAC name is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone.

Molecular Properties

Compound Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone
PubChem CID11283679
Molecular FormulaC27H30Cl2N4O2
Molecular Weight513.47 g/mol
Exact Mass512.17
IUPAC Name[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone
SMILESCO[C@@H]1CN(C2CCN(C(=O)c3ccc4cccnc4n3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1
InChIInChI=1S/C27H30Cl2N4O2/c1-35-25-17-33(12-8-20(25)15-18-4-6-22(28)23(29)16-18)21-9-13-32(14-10-21)27(34)24-7-5-19-3-2-11-30-26(19)31-24/h2-7,11,16,20-21,25H,8-10,12-15,17H2,1H3/t20-,25-/m1/s1
InChIKeyAXAAKILJQSGHDI-CJFMBICVSA-N
XLogP5.12
TPSA58.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone?
The IUPAC name of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone (CID 11283679) is [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone.
What is the SMILES notation for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone?
The canonical SMILES for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone is CO[C@@H]1CN(C2CCN(C(=O)c3ccc4cccnc4n3)CC2)CC[C@@H]1Cc1ccc(Cl)c(Cl)c1.
What is the InChIKey of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone?
The InChIKey is AXAAKILJQSGHDI-CJFMBICVSA-N. The full InChI is InChI=1S/C27H30Cl2N4O2/c1-35-25-17-33(12-8-20(25)15-18-4-6-22(28)23(29)16-18)21-9-13-32(14-10-21)27(34)24-7-5-19-3-2-11-30-26(19)31-24/h2-7,11,16,20-21,25H,8-10,12-15,17H2,1H3/t20-,25-/m1/s1.
What are the key properties of [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone?
[4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone has a molecular weight of 513.47 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(3S,4S)-4-[(3,4-dichlorophenyl)methyl]-3-methoxypiperidin-1-yl]piperidin-1-yl]-(1,8-naphthyridin-2-yl)methanone is sourced from PubChem (CID 11283679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).