2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C41H59N5O2 — CID 10372115

IUPAC2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCOc1ncccc1CN1CCC(N(CCCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1
InChIInChI=1S/C41H59N5O2/c1-33(2)46(38-23-29-45(30-24-38)31-34-17-16-25-43-39(34)48-3)27-15-7-5-4-6-14-26-44-28-22-37(32-44)41(40(42)47,35-18-10-8-11-19-35)36-20-12-9-13-21-36/h8-13,16-21,25,33,37-38H,4-7,14-15,22-24,26-32H2,1-3H3,(H2,42,47)/t37-/m1/s1
InChIKeyYCWZTFKJKYVWKX-DIPNUNPCSA-N
MW653.96 g/mol
LogP6.90
Rot. Bonds18

About 2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 10372115) has the molecular formula C41H59N5O2 and a molecular weight of 653.96 g/mol. Its IUPAC name is 2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID10372115
Molecular FormulaC41H59N5O2
Molecular Weight653.96 g/mol
Exact Mass653.47
IUPAC Name2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCOc1ncccc1CN1CCC(N(CCCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1
InChIInChI=1S/C41H59N5O2/c1-33(2)46(38-23-29-45(30-24-38)31-34-17-16-25-43-39(34)48-3)27-15-7-5-4-6-14-26-44-28-22-37(32-44)41(40(42)47,35-18-10-8-11-19-35)36-20-12-9-13-21-36/h8-13,16-21,25,33,37-38H,4-7,14-15,22-24,26-32H2,1-3H3,(H2,42,47)/t37-/m1/s1
InChIKeyYCWZTFKJKYVWKX-DIPNUNPCSA-N
XLogP6.90
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.96
LogP ≤ 56.90
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-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 10372115) is 2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is COc1ncccc1CN1CCC(N(CCCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1.
What is the InChIKey of 2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is YCWZTFKJKYVWKX-DIPNUNPCSA-N. The full InChI is InChI=1S/C41H59N5O2/c1-33(2)46(38-23-29-45(30-24-38)31-34-17-16-25-43-39(34)48-3)27-15-7-5-4-6-14-26-44-28-22-37(32-44)41(40(42)47,35-18-10-8-11-19-35)36-20-12-9-13-21-36/h8-13,16-21,25,33,37-38H,4-7,14-15,22-24,26-32H2,1-3H3,(H2,42,47)/t37-/m1/s1.
What are the key properties of 2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 653.96 g/mol, XLogP of 6.90, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[8-[[1-[(2-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]octyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 10372115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).