4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide

C25H39ClN4O4 — CID 67922874

IUPAC4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC(C)C(=O)N2CCCCC2C)C[C@H]1OC
InChIInChI=1S/C25H39ClN4O4/c1-16(25(32)30-10-6-5-7-17(30)2)8-11-29-12-9-21(23(15-29)34-4)28-24(31)18-13-19(26)20(27)14-22(18)33-3/h13-14,16-17,21,23H,5-12,15,27H2,1-4H3,(H,28,31)/t16?,17?,21-,23+/m0/s1
InChIKeyHHIQHNSRRIRGAX-HFDKMXLISA-N
MW495.06 g/mol
LogP3.18
Rot. Bonds8

About 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide

4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide (PubChem CID 67922874) has the molecular formula C25H39ClN4O4 and a molecular weight of 495.06 g/mol. Its IUPAC name is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide.

Molecular Properties

Compound Name4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide
PubChem CID67922874
Molecular FormulaC25H39ClN4O4
Molecular Weight495.06 g/mol
Exact Mass494.27
IUPAC Name4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide
SMILESCOc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC(C)C(=O)N2CCCCC2C)C[C@H]1OC
InChIInChI=1S/C25H39ClN4O4/c1-16(25(32)30-10-6-5-7-17(30)2)8-11-29-12-9-21(23(15-29)34-4)28-24(31)18-13-19(26)20(27)14-22(18)33-3/h13-14,16-17,21,23H,5-12,15,27H2,1-4H3,(H,28,31)/t16?,17?,21-,23+/m0/s1
InChIKeyHHIQHNSRRIRGAX-HFDKMXLISA-N
XLogP3.18
TPSA97.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.06
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-amino-5-chloro-2-methoxy-N-[3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide
CID 19994824
methyl 6-[(3S,4R)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]-4-methylhexanoate
CID 157040616
4-amino-5-chloro-N-[(3R,4S)-1-(3-hydroxypropyl)-3-methoxypiperidin-4-yl]-2-methoxybenzamide
CID 142644081
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]acetic acid
CID 18545998
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-(3-oxo-3-piperidin-1-ylpropyl)piperidin-4-yl]benzamide
CID 19994844
2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethylcarbamic acid;hydrate
CID 70048632
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-(4-oxo-4-pyrrolidin-1-ylbutyl)piperidin-4-yl]benzamide
CID 67922911
4-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl N-methylcarbamate
CID 172761446
ethyl N-[2-[4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]ethyl]carbamate
CID 19994858
N-[4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl]-N-methylpyrrolidine-1-carboxamide;hydrate
CID 67922664
4-[(3R,4S)-4-[(4-amino-5-chloro-2-methoxybenzoyl)amino]-3-methoxypiperidin-1-yl]butyl-methylcarbamic acid
CID 70047365

Frequently Asked Questions

What is the IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide?
The IUPAC name of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide (CID 67922874) is 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide.
What is the SMILES notation for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide?
The canonical SMILES for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide is COc1cc(N)c(Cl)cc1C(=O)N[C@H]1CCN(CCC(C)C(=O)N2CCCCC2C)C[C@H]1OC.
What is the InChIKey of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide?
The InChIKey is HHIQHNSRRIRGAX-HFDKMXLISA-N. The full InChI is InChI=1S/C25H39ClN4O4/c1-16(25(32)30-10-6-5-7-17(30)2)8-11-29-12-9-21(23(15-29)34-4)28-24(31)18-13-19(26)20(27)14-22(18)33-3/h13-14,16-17,21,23H,5-12,15,27H2,1-4H3,(H,28,31)/t16?,17?,21-,23+/m0/s1.
What are the key properties of 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide?
4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide has a molecular weight of 495.06 g/mol, XLogP of 3.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-5-chloro-2-methoxy-N-[(3R,4S)-3-methoxy-1-[3-methyl-4-(2-methylpiperidin-1-yl)-4-oxobutyl]piperidin-4-yl]benzamide is sourced from PubChem (CID 67922874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).