1-[(3S,4R,5R)-4-[4-(cyclopropylmethoxymethyl)phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxypropan-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]oxypropan-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]oxypropan-2-ol (PubChem CID 67496979) has the molecular formula C32H46N2O6 and a molecular weight of 554.73 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]oxypropan-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]oxypropan-2-ol
PubChem CID	67496979
Molecular Formula	C32H46N2O6
Molecular Weight	554.73 g/mol
Exact Mass	554.34
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]oxypropan-2-ol
SMILES	COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCC(C)O)[C@@H]3c3ccc(COCC4CC4)cc3)cc21
InChI	InChI=1S/C32H46N2O6/c1-23(35)19-39-30-17-33-18-31(32(30)27-9-6-25(7-10-27)21-37-20-24-4-5-24)40-22-26-8-11-29-28(16-26)34(13-15-38-29)12-3-14-36-2/h6-11,16,23-24,30-33,35H,3-5,12-15,17-22H2,1-2H3/t23?,30-,31+,32+/m1/s1
InChIKey	BVOUXKACWLKYPH-SYVGMHINSA-N
XLogP	3.89
TPSA	81.65 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	15
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.73
LogP ≤ 5	3.89
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]oxypropan-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]oxypropan-2-ol (CID 67496979) 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]oxypropan-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]oxypropan-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]oxypropan-2-ol is COCCCN1CCOc2ccc(CO[C@H]3CNC[C@@H](OCC(C)O)[C@@H]3c3ccc(COCC4CC4)cc3)cc21.

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]oxypropan-2-ol?

The InChIKey is BVOUXKACWLKYPH-SYVGMHINSA-N. The full InChI is InChI=1S/C32H46N2O6/c1-23(35)19-39-30-17-33-18-31(32(30)27-9-6-25(7-10-27)21-37-20-24-4-5-24)40-22-26-8-11-29-28(16-26)34(13-15-38-29)12-3-14-36-2/h6-11,16,23-24,30-33,35H,3-5,12-15,17-22H2,1-2H3/t23?,30-,31+,32+/m1/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]oxypropan-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]oxypropan-2-ol has a molecular weight of 554.73 g/mol, XLogP of 3.89, 15 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]oxypropan-2-ol is sourced from PubChem (CID 67496979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).