2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

C40H57N5O2 — CID 10371936

IUPAC2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCOc1ccncc1CN1CCC(N(CCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1
InChIInChI=1S/C40H57N5O2/c1-32(2)45(37-21-27-44(28-22-37)30-33-29-42-23-19-38(33)47-3)25-14-6-4-5-13-24-43-26-20-36(31-43)40(39(41)46,34-15-9-7-10-16-34)35-17-11-8-12-18-35/h7-12,15-19,23,29,32,36-37H,4-6,13-14,20-22,24-28,30-31H2,1-3H3,(H2,41,46)/t36-/m1/s1
InChIKeyFJADIVYKWUDMEW-PSXMRANNSA-N
MW639.93 g/mol
LogP6.51
Rot. Bonds17

About 2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide

2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (PubChem CID 10371936) has the molecular formula C40H57N5O2 and a molecular weight of 639.93 g/mol. Its IUPAC name is 2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.

Molecular Properties

Compound Name2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
PubChem CID10371936
Molecular FormulaC40H57N5O2
Molecular Weight639.93 g/mol
Exact Mass639.45
IUPAC Name2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide
SMILESCOc1ccncc1CN1CCC(N(CCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1
InChIInChI=1S/C40H57N5O2/c1-32(2)45(37-21-27-44(28-22-37)30-33-29-42-23-19-38(33)47-3)25-14-6-4-5-13-24-43-26-20-36(31-43)40(39(41)46,34-15-9-7-10-16-34)35-17-11-8-12-18-35/h7-12,15-19,23,29,32,36-37H,4-6,13-14,20-22,24-28,30-31H2,1-3H3,(H2,41,46)/t36-/m1/s1
InChIKeyFJADIVYKWUDMEW-PSXMRANNSA-N
XLogP6.51
TPSA74.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.93
LogP ≤ 56.51
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-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The IUPAC name of 2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide (CID 10371936) is 2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide.
What is the SMILES notation for 2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The canonical SMILES for 2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is COc1ccncc1CN1CCC(N(CCCCCCCN2CC[C@@H](C(C(N)=O)(c3ccccc3)c3ccccc3)C2)C(C)C)CC1.
What is the InChIKey of 2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
The InChIKey is FJADIVYKWUDMEW-PSXMRANNSA-N. The full InChI is InChI=1S/C40H57N5O2/c1-32(2)45(37-21-27-44(28-22-37)30-33-29-42-23-19-38(33)47-3)25-14-6-4-5-13-24-43-26-20-36(31-43)40(39(41)46,34-15-9-7-10-16-34)35-17-11-8-12-18-35/h7-12,15-19,23,29,32,36-37H,4-6,13-14,20-22,24-28,30-31H2,1-3H3,(H2,41,46)/t36-/m1/s1.
What are the key properties of 2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide?
2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide has a molecular weight of 639.93 g/mol, XLogP of 6.51, 17 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[7-[[1-[(4-methoxy-3-pyridinyl)methyl]piperidin-4-yl]-propan-2-ylamino]heptyl]pyrrolidin-3-yl]-2,2-diphenylacetamide is sourced from PubChem (CID 10371936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).