2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide

C27H26ClN5O3 — CID 156869747

IUPAC2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide
SMILESCCOc1cc2ncccc2c(-c2ccc(N3CC[C@H](NC(=O)c4ccccc4Cl)[C@@H](O)C3)nc2)n1
InChIInChI=1S/C27H26ClN5O3/c1-2-36-25-14-22-19(7-5-12-29-22)26(32-25)17-9-10-24(30-15-17)33-13-11-21(23(34)16-33)31-27(35)18-6-3-4-8-20(18)28/h3-10,12,14-15,21,23,34H,2,11,13,16H2,1H3,(H,31,35)/t21-,23-/m0/s1
InChIKeyNEUFIJMKFUNLAO-GMAHTHKFSA-N
MW503.99 g/mol
LogP4.11
Rot. Bonds6

About 2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide

2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide (PubChem CID 156869747) has the molecular formula C27H26ClN5O3 and a molecular weight of 503.99 g/mol. Its IUPAC name is 2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide
PubChem CID156869747
Molecular FormulaC27H26ClN5O3
Molecular Weight503.99 g/mol
Exact Mass503.17
IUPAC Name2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide
SMILESCCOc1cc2ncccc2c(-c2ccc(N3CC[C@H](NC(=O)c4ccccc4Cl)[C@@H](O)C3)nc2)n1
InChIInChI=1S/C27H26ClN5O3/c1-2-36-25-14-22-19(7-5-12-29-22)26(32-25)17-9-10-24(30-15-17)33-13-11-21(23(34)16-33)31-27(35)18-6-3-4-8-20(18)28/h3-10,12,14-15,21,23,34H,2,11,13,16H2,1H3,(H,31,35)/t21-,23-/m0/s1
InChIKeyNEUFIJMKFUNLAO-GMAHTHKFSA-N
XLogP4.11
TPSA100.47 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.99
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide?
The IUPAC name of 2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide (CID 156869747) is 2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide is CCOc1cc2ncccc2c(-c2ccc(N3CC[C@H](NC(=O)c4ccccc4Cl)[C@@H](O)C3)nc2)n1.
What is the InChIKey of 2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide?
The InChIKey is NEUFIJMKFUNLAO-GMAHTHKFSA-N. The full InChI is InChI=1S/C27H26ClN5O3/c1-2-36-25-14-22-19(7-5-12-29-22)26(32-25)17-9-10-24(30-15-17)33-13-11-21(23(34)16-33)31-27(35)18-6-3-4-8-20(18)28/h3-10,12,14-15,21,23,34H,2,11,13,16H2,1H3,(H,31,35)/t21-,23-/m0/s1.
What are the key properties of 2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide?
2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide has a molecular weight of 503.99 g/mol, XLogP of 4.11, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(3S,4S)-1-[5-(7-ethoxy-1,6-naphthyridin-5-yl)-2-pyridinyl]-3-hydroxypiperidin-4-yl]benzamide is sourced from PubChem (CID 156869747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).