1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol

About 1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol

1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol (PubChem CID 67495376) has the molecular formula C33H48N2O6 and a molecular weight of 568.76 g/mol. Its IUPAC name is 1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol.

Molecular Properties

Compound Name	1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol
PubChem CID	67495376
Molecular Formula	C33H48N2O6
Molecular Weight	568.76 g/mol
Exact Mass	568.35
IUPAC Name	1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol
SMILES	CCC(O)CO[C@@H]1CNC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@H]1c1ccc(COCC2CC2)cc1
InChI	InChI=1S/C33H48N2O6/c1-3-28(36)23-41-32-19-34-18-31(33(32)27-10-7-25(8-11-27)21-38-20-24-5-6-24)40-22-26-9-12-30-29(17-26)35(14-16-39-30)13-4-15-37-2/h7-12,17,24,28,31-34,36H,3-6,13-16,18-23H2,1-2H3/t28?,31-,32+,33+/m0/s1
InChIKey	PVFPNBJBSNXDCC-ZMUJUEKMSA-N
XLogP	4.28
TPSA	81.65 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	16
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.76
LogP ≤ 5	4.28
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 1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol?

The IUPAC name of 1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol (CID 67495376) is 1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol.

What is the SMILES notation for 1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol?

The canonical SMILES for 1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol is CCC(O)CO[C@@H]1CNC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@H]1c1ccc(COCC2CC2)cc1.

What is the InChIKey of 1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol?

The InChIKey is PVFPNBJBSNXDCC-ZMUJUEKMSA-N. The full InChI is InChI=1S/C33H48N2O6/c1-3-28(36)23-41-32-19-34-18-31(33(32)27-10-7-25(8-11-27)21-38-20-24-5-6-24)40-22-26-9-12-30-29(17-26)35(14-16-39-30)13-4-15-37-2/h7-12,17,24,28,31-34,36H,3-6,13-16,18-23H2,1-2H3/t28?,31-,32+,33+/m0/s1.

What are the key properties of 1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol?

1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol has a molecular weight of 568.76 g/mol, XLogP of 4.28, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxybutan-2-ol is sourced from PubChem (CID 67495376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).