(1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate

C32H52N4O6 — CID 59512548

IUPAC(1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)OCC2CCN(C)CC2)C2CC2)C(C)C)ccc1OC
InChIInChI=1S/C32H52N4O6/c1-23(2)35(31(37)25-7-10-29(40-5)30(17-25)41-16-6-15-39-4)20-26-18-33-19-27(26)21-36(28-8-9-28)32(38)42-22-24-11-13-34(3)14-12-24/h7,10,17,23-24,26-28,33H,6,8-9,11-16,18-22H2,1-5H3/t26-,27-/m0/s1
InChIKeyQPXQOYASPLYWLR-SVBPBHIXSA-N
MW588.79 g/mol
LogP3.74
Rot. Bonds15

About (1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate

(1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate (PubChem CID 59512548) has the molecular formula C32H52N4O6 and a molecular weight of 588.79 g/mol. Its IUPAC name is (1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Name(1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
PubChem CID59512548
Molecular FormulaC32H52N4O6
Molecular Weight588.79 g/mol
Exact Mass588.39
IUPAC Name(1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate
SMILESCOCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)OCC2CCN(C)CC2)C2CC2)C(C)C)ccc1OC
InChIInChI=1S/C32H52N4O6/c1-23(2)35(31(37)25-7-10-29(40-5)30(17-25)41-16-6-15-39-4)20-26-18-33-19-27(26)21-36(28-8-9-28)32(38)42-22-24-11-13-34(3)14-12-24/h7,10,17,23-24,26-28,33H,6,8-9,11-16,18-22H2,1-5H3/t26-,27-/m0/s1
InChIKeyQPXQOYASPLYWLR-SVBPBHIXSA-N
XLogP3.74
TPSA92.81 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.79
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 (1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The IUPAC name of (1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate (CID 59512548) is (1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate.
What is the SMILES notation for (1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The canonical SMILES for (1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate is COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2CN(C(=O)OCC2CCN(C)CC2)C2CC2)C(C)C)ccc1OC.
What is the InChIKey of (1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
The InChIKey is QPXQOYASPLYWLR-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H52N4O6/c1-23(2)35(31(37)25-7-10-29(40-5)30(17-25)41-16-6-15-39-4)20-26-18-33-19-27(26)21-36(28-8-9-28)32(38)42-22-24-11-13-34(3)14-12-24/h7,10,17,23-24,26-28,33H,6,8-9,11-16,18-22H2,1-5H3/t26-,27-/m0/s1.
What are the key properties of (1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate?
(1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate has a molecular weight of 588.79 g/mol, XLogP of 3.74, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-4-yl)methyl N-cyclopropyl-N-[[(3S,4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl]methyl]carbamate is sourced from PubChem (CID 59512548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).