2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C42H61N5O2 — CID 11765007

IUPAC2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCCCN(CCCCCCCCCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)C1CCN(Cc2cnccc2OC)CC1
InChIInChI=1S/C42H61N5O2/c1-3-26-47(39-23-30-46(31-24-39)33-35-32-44-25-21-40(35)49-2)28-16-8-6-4-5-7-15-27-45-29-22-38(34-45)42(41(43)48,36-17-11-9-12-18-36)37-19-13-10-14-20-37/h9-14,17-21,25,32,38-39H,3-8,15-16,22-24,26-31,33-34H2,1-2H3,(H2,43,48)/t38-/m1/s1
InChIKeyMZXSLTJBKYSCLA-KXQOOQHDSA-N
MW667.98 g/mol
LogP7.29
Rot. Bonds20

About 2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 11765007) has the molecular formula C42H61N5O2 and a molecular weight of 667.98 g/mol. Its IUPAC name is 2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID11765007
Molecular FormulaC42H61N5O2
Molecular Weight667.98 g/mol
Exact Mass667.48
IUPAC Name2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCCCN(CCCCCCCCCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)C1CCN(Cc2cnccc2OC)CC1
InChIInChI=1S/C42H61N5O2/c1-3-26-47(39-23-30-46(31-24-39)33-35-32-44-25-21-40(35)49-2)28-16-8-6-4-5-7-15-27-45-29-22-38(34-45)42(41(43)48,36-17-11-9-12-18-36)37-19-13-10-14-20-37/h9-14,17-21,25,32,38-39H,3-8,15-16,22-24,26-31,33-34H2,1-2H3,(H2,43,48)/t38-/m1/s1
InChIKeyMZXSLTJBKYSCLA-KXQOOQHDSA-N
XLogP7.29
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.98
LogP ≤ 57.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 11765007) is 2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is CCCN(CCCCCCCCCN1CC[C@@H](C(C(N)=O)(c2ccccc2)c2ccccc2)C1)C1CCN(Cc2cnccc2OC)CC1.
What is the InChIKey of 2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is MZXSLTJBKYSCLA-KXQOOQHDSA-N. The full InChI is InChI=1S/C42H61N5O2/c1-3-26-47(39-23-30-46(31-24-39)33-35-32-44-25-21-40(35)49-2)28-16-8-6-4-5-7-15-27-45-29-22-38(34-45)42(41(43)48,36-17-11-9-12-18-36)37-19-13-10-14-20-37/h9-14,17-21,25,32,38-39H,3-8,15-16,22-24,26-31,33-34H2,1-2H3,(H2,43,48)/t38-/m1/s1.
What are the key properties of 2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 667.98 g/mol, XLogP of 7.29, 20 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[9-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propylamino]nonyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 11765007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).