N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

About N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide

N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (PubChem CID 25001944) has the molecular formula C29H47N3O6 and a molecular weight of 533.71 g/mol. Its IUPAC name is N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name	N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
PubChem CID	25001944
Molecular Formula	C29H47N3O6
Molecular Weight	533.71 g/mol
Exact Mass	533.35
IUPAC Name	N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide
SMILES	COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCN(C(=O)CCOC)C3CC3)NC2)ccc1OC
InChI	InChI=1S/C29H47N3O6/c1-21(2)32(29(34)22-7-12-26(37-5)27(19-22)38-17-6-16-35-3)25-9-8-23(30-20-25)13-15-31(24-10-11-24)28(33)14-18-36-4/h7,12,19,21,23-25,30H,6,8-11,13-18,20H2,1-5H3/t23-,25-/m1/s1
InChIKey	VOEJNATYPRNKML-ILBGXUMGSA-N
XLogP	3.50
TPSA	89.57 Å²
H-Bond Donors	1
H-Bond Acceptors	7
Rotatable Bonds	16
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.71
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The IUPAC name of N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide (CID 25001944) is N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The canonical SMILES for N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is COCCCOc1cc(C(=O)N(C(C)C)[C@@H]2CC[C@H](CCN(C(=O)CCOC)C3CC3)NC2)ccc1OC.

What is the InChIKey of N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

The InChIKey is VOEJNATYPRNKML-ILBGXUMGSA-N. The full InChI is InChI=1S/C29H47N3O6/c1-21(2)32(29(34)22-7-12-26(37-5)27(19-22)38-17-6-16-35-3)25-9-8-23(30-20-25)13-15-31(24-10-11-24)28(33)14-18-36-4/h7,12,19,21,23-25,30H,6,8-11,13-18,20H2,1-5H3/t23-,25-/m1/s1.

What are the key properties of N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide?

N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide has a molecular weight of 533.71 g/mol, XLogP of 3.50, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,6R)-6-[2-[cyclopropyl(3-methoxypropanoyl)amino]ethyl]piperidin-3-yl]-4-methoxy-3-(3-methoxypropoxy)-N-propan-2-ylbenzamide is sourced from PubChem (CID 25001944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).