(2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate

C22H26Cl2N4O5 — CID 69137507

IUPAC(2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
SMILESCOc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC(=O)OCc2ccccc2Cl)C[C@H]1OC
InChIInChI=1S/C22H26Cl2N4O5/c1-31-18-10-28(11-19(29)33-12-13-5-3-4-6-15(13)23)8-7-17(18)26-21(30)14-9-16(24)20(25)27-22(14)32-2/h3-6,9,17-18H,7-8,10-12H2,1-2H3,(H2,25,27)(H,26,30)/t17-,18+/m0/s1
InChIKeyUNKVFHPNWLTJKI-ZWKOTPCHSA-N
MW497.38 g/mol
LogP2.54
Rot. Bonds8

About (2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate

(2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate (PubChem CID 69137507) has the molecular formula C22H26Cl2N4O5 and a molecular weight of 497.38 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
PubChem CID69137507
Molecular FormulaC22H26Cl2N4O5
Molecular Weight497.38 g/mol
Exact Mass496.13
IUPAC Name(2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate
SMILESCOc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC(=O)OCc2ccccc2Cl)C[C@H]1OC
InChIInChI=1S/C22H26Cl2N4O5/c1-31-18-10-28(11-19(29)33-12-13-5-3-4-6-15(13)23)8-7-17(18)26-21(30)14-9-16(24)20(25)27-22(14)32-2/h3-6,9,17-18H,7-8,10-12H2,1-2H3,(H2,25,27)(H,26,30)/t17-,18+/m0/s1
InChIKeyUNKVFHPNWLTJKI-ZWKOTPCHSA-N
XLogP2.54
TPSA116.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.38
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The IUPAC name of (2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate (CID 69137507) is (2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate.
What is the SMILES notation for (2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The canonical SMILES for (2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate is COc1nc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CC(=O)OCc2ccccc2Cl)C[C@H]1OC.
What is the InChIKey of (2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
The InChIKey is UNKVFHPNWLTJKI-ZWKOTPCHSA-N. The full InChI is InChI=1S/C22H26Cl2N4O5/c1-31-18-10-28(11-19(29)33-12-13-5-3-4-6-15(13)23)8-7-17(18)26-21(30)14-9-16(24)20(25)27-22(14)32-2/h3-6,9,17-18H,7-8,10-12H2,1-2H3,(H2,25,27)(H,26,30)/t17-,18+/m0/s1.
What are the key properties of (2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate?
(2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate has a molecular weight of 497.38 g/mol, XLogP of 2.54, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 2-[(3R,4S)-4-[(6-amino-5-chloro-2-methoxypyridine-3-carbonyl)amino]-3-methoxypiperidin-1-yl]acetate is sourced from PubChem (CID 69137507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).