N-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide

C26H47ClN6O3 — CID 167367703

IUPACN-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCC2C(CCC(OCC3CNNC3)C2Cl)C1)C1CCNC(NC2CCC2)C1
InChIInChI=1S/C26H47ClN6O3/c27-25-22-7-9-33(14-19(22)4-5-23(25)36-16-17-11-30-31-12-17)15-21(34)13-29-26(35)18-6-8-28-24(10-18)32-20-2-1-3-20/h17-25,28,30-32,34H,1-16H2,(H,29,35)/t18?,19?,21-,22?,23?,24?,25?/m0/s1
InChIKeyMNKAMYPJXLMSQQ-ABXQCMROSA-N
MW527.15 g/mol
LogP0.38
Rot. Bonds10

About N-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide

N-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide (PubChem CID 167367703) has the molecular formula C26H47ClN6O3 and a molecular weight of 527.15 g/mol. Its IUPAC name is N-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide
PubChem CID167367703
Molecular FormulaC26H47ClN6O3
Molecular Weight527.15 g/mol
Exact Mass526.34
IUPAC NameN-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide
SMILESO=C(NC[C@H](O)CN1CCC2C(CCC(OCC3CNNC3)C2Cl)C1)C1CCNC(NC2CCC2)C1
InChIInChI=1S/C26H47ClN6O3/c27-25-22-7-9-33(14-19(22)4-5-23(25)36-16-17-11-30-31-12-17)15-21(34)13-29-26(35)18-6-8-28-24(10-18)32-20-2-1-3-20/h17-25,28,30-32,34H,1-16H2,(H,29,35)/t18?,19?,21-,22?,23?,24?,25?/m0/s1
InChIKeyMNKAMYPJXLMSQQ-ABXQCMROSA-N
XLogP0.38
TPSA109.92 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.15
LogP ≤ 50.38
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide?
The IUPAC name of N-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide (CID 167367703) is N-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide is O=C(NC[C@H](O)CN1CCC2C(CCC(OCC3CNNC3)C2Cl)C1)C1CCNC(NC2CCC2)C1.
What is the InChIKey of N-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide?
The InChIKey is MNKAMYPJXLMSQQ-ABXQCMROSA-N. The full InChI is InChI=1S/C26H47ClN6O3/c27-25-22-7-9-33(14-19(22)4-5-23(25)36-16-17-11-30-31-12-17)15-21(34)13-29-26(35)18-6-8-28-24(10-18)32-20-2-1-3-20/h17-25,28,30-32,34H,1-16H2,(H,29,35)/t18?,19?,21-,22?,23?,24?,25?/m0/s1.
What are the key properties of N-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide?
N-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide has a molecular weight of 527.15 g/mol, XLogP of 0.38, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-3-[5-chloro-6-(pyrazolidin-4-ylmethoxy)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-2-hydroxypropyl]-2-(cyclobutylamino)piperidine-4-carboxamide is sourced from PubChem (CID 167367703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).