[(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate

About [(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate

[(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate (PubChem CID 143248554) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is [(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate.

Molecular Properties

Compound Name	[(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate
PubChem CID	143248554
Molecular Formula	C31H40N4O6
Molecular Weight	564.68 g/mol
Exact Mass	564.29
IUPAC Name	[(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate
SMILES	COCCCOc1cc(C(=O)N(C[C@@H]2CNCC2OC(=O)NCc2ccnc3ccccc23)C(C)C)ccc1OC
InChI	InChI=1S/C31H40N4O6/c1-21(2)35(30(36)22-10-11-27(39-4)28(16-22)40-15-7-14-38-3)20-24-17-32-19-29(24)41-31(37)34-18-23-12-13-33-26-9-6-5-8-25(23)26/h5-6,8-13,16,21,24,29,32H,7,14-15,17-20H2,1-4H3,(H,34,37)/t24-,29?/m0/s1
InChIKey	QTFWYRIXCXGBBD-CTLOQAHHSA-N
XLogP	4.02
TPSA	111.25 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	13
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.68
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate?

The IUPAC name of [(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate (CID 143248554) is [(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate.

What is the SMILES notation for [(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate?

The canonical SMILES for [(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate is COCCCOc1cc(C(=O)N(C[C@@H]2CNCC2OC(=O)NCc2ccnc3ccccc23)C(C)C)ccc1OC.

What is the InChIKey of [(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate?

The InChIKey is QTFWYRIXCXGBBD-CTLOQAHHSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-21(2)35(30(36)22-10-11-27(39-4)28(16-22)40-15-7-14-38-3)20-24-17-32-19-29(24)41-31(37)34-18-23-12-13-33-26-9-6-5-8-25(23)26/h5-6,8-13,16,21,24,29,32H,7,14-15,17-20H2,1-4H3,(H,34,37)/t24-,29?/m0/s1.

What are the key properties of [(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate?

[(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate has a molecular weight of 564.68 g/mol, XLogP of 4.02, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(4S)-4-[[[4-methoxy-3-(3-methoxypropoxy)benzoyl]-propan-2-ylamino]methyl]pyrrolidin-3-yl] N-(quinolin-4-ylmethyl)carbamate is sourced from PubChem (CID 143248554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).