propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate

C24H37ClN4O5 — CID 68592826

IUPACpropyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIInChI=1S/C24H37ClN4O5/c1-4-11-34-24(31)29-9-5-16(6-10-29)14-28-8-7-20(22(15-28)33-3)27-23(30)17-12-18(25)19(26)13-21(17)32-2/h12-13,16,20,22H,4-11,14-15,26H2,1-3H3,(H,27,30)/t20-,22+/m0/s1
InChIKeyQLEPBIXAMWJVHY-RBBKRZOGSA-N
MW497.04 g/mol
LogP3.01
Rot. Bonds8

About propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate

propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate (PubChem CID 68592826) has the molecular formula C24H37ClN4O5 and a molecular weight of 497.04 g/mol. Its IUPAC name is propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate
PubChem CID68592826
Molecular FormulaC24H37ClN4O5
Molecular Weight497.04 g/mol
Exact Mass496.25
IUPAC Namepropyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate
SMILESCCCOC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1
InChIInChI=1S/C24H37ClN4O5/c1-4-11-34-24(31)29-9-5-16(6-10-29)14-28-8-7-20(22(15-28)33-3)27-23(30)17-12-18(25)19(26)13-21(17)32-2/h12-13,16,20,22H,4-11,14-15,26H2,1-3H3,(H,27,30)/t20-,22+/m0/s1
InChIKeyQLEPBIXAMWJVHY-RBBKRZOGSA-N
XLogP3.01
TPSA106.36 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.04
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[1-[(1-butanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-5-chloro-2-methoxybenzamide
CID 87509046
4-amino-5-chloro-2-methoxy-N-[(4R)-3-methoxy-1-[[1-(2-methylpropanoyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
CID 69067237
4-amino-5-chloro-N-[(3S,4R)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 25016333
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-pentanethioylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
CID 87509170
4-amino-5-chloro-N-[1-[(1-hexanethioylpiperidin-4-yl)methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 87509278
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl pyrrolidine-1-carboxylate
CID 19994885
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(4-oxocyclohexyl)methyl]piperidin-4-yl]benzamide
CID 19994835
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[[1-(4-methylpentanethioyl)piperidin-4-yl]methyl]piperidin-4-yl]benzamide
CID 87509749
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[(1-propanoylpiperidin-3-yl)methyl]piperidin-4-yl]benzamide
CID 68593871
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[(1-propan-2-ylsulfonylpiperidin-4-yl)methyl]piperidin-4-yl]benzamide
CID 68593031
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[2-(1-propanoylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 68593732
4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[2-(1-propanoylpiperidin-4-yl)ethyl]piperidin-4-yl]benzamide
CID 68593727

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate?
The IUPAC name of propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate (CID 68592826) is propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate.
What is the SMILES notation for propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate?
The canonical SMILES for propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate is CCCOC(=O)N1CCC(CN2CC[C@H](NC(=O)c3cc(Cl)c(N)cc3OC)[C@H](OC)C2)CC1.
What is the InChIKey of propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate?
The InChIKey is QLEPBIXAMWJVHY-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H37ClN4O5/c1-4-11-34-24(31)29-9-5-16(6-10-29)14-28-8-7-20(22(15-28)33-3)27-23(30)17-12-18(25)19(26)13-21(17)32-2/h12-13,16,20,22H,4-11,14-15,26H2,1-3H3,(H,27,30)/t20-,22+/m0/s1.
What are the key properties of propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate?
propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate has a molecular weight of 497.04 g/mol, XLogP of 3.01, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 68592826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).