[4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

C41H58N6O3 — CID 126970784

IUPAC[4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)cc1Nc1ccc(OCN2CCCC2)cc1)N1C=C[C@H](CCN2CCCC2)CC1
InChIInChI=1S/C41H58N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,17,29,31,33-34,42H,1-6,13-16,18-28,30,32H2/t34-/m0/s1
InChIKeyRSSVHBZWWNPQKU-UMSFTDKQSA-N
MW682.95 g/mol
LogP6.66
Rot. Bonds13

About [4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone

[4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (PubChem CID 126970784) has the molecular formula C41H58N6O3 and a molecular weight of 682.95 g/mol. Its IUPAC name is [4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.

Molecular Properties

Compound Name[4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
PubChem CID126970784
Molecular FormulaC41H58N6O3
Molecular Weight682.95 g/mol
Exact Mass682.46
IUPAC Name[4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone
SMILESO=C(c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)cc1Nc1ccc(OCN2CCCC2)cc1)N1C=C[C@H](CCN2CCCC2)CC1
InChIInChI=1S/C41H58N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,17,29,31,33-34,42H,1-6,13-16,18-28,30,32H2/t34-/m0/s1
InChIKeyRSSVHBZWWNPQKU-UMSFTDKQSA-N
XLogP6.66
TPSA71.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500682.95
LogP ≤ 56.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The IUPAC name of [4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone (CID 126970784) is [4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone.
What is the SMILES notation for [4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The canonical SMILES for [4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is O=C(c1ccc(C(=O)N2CCC(CCN3CCCC3)CC2)cc1Nc1ccc(OCN2CCCC2)cc1)N1C=C[C@H](CCN2CCCC2)CC1.
What is the InChIKey of [4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
The InChIKey is RSSVHBZWWNPQKU-UMSFTDKQSA-N. The full InChI is InChI=1S/C41H58N6O3/c48-40(46-27-15-33(16-28-46)13-25-43-19-1-2-20-43)35-7-12-38(41(49)47-29-17-34(18-30-47)14-26-44-21-3-4-22-44)39(31-35)42-36-8-10-37(11-9-36)50-32-45-23-5-6-24-45/h7-12,17,29,31,33-34,42H,1-6,13-16,18-28,30,32H2/t34-/m0/s1.
What are the key properties of [4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone?
[4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone has a molecular weight of 682.95 g/mol, XLogP of 6.66, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4R)-4-(2-pyrrolidin-1-ylethyl)-3,4-dihydro-2H-pyridine-1-carbonyl]-3-[4-(pyrrolidin-1-ylmethoxy)anilino]phenyl]-[4-(2-pyrrolidin-1-ylethyl)piperidin-1-yl]methanone is sourced from PubChem (CID 126970784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).