(3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol

About (3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol

(3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol (PubChem CID 42606416) has the molecular formula C30H42N6O5 and a molecular weight of 566.70 g/mol. Its IUPAC name is (3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol.

Molecular Properties

Compound Name	(3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol
PubChem CID	42606416
Molecular Formula	C30H42N6O5
Molecular Weight	566.70 g/mol
Exact Mass	566.32
IUPAC Name	(3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol
SMILES	COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@]3(O)c3ccc(COC[C@@H](C)Cn4cnnn4)cc3)cc21
InChI	InChI=1S/C30H42N6O5/c1-23(18-36-22-32-33-34-36)19-39-20-24-4-7-26(8-5-24)30(37)10-11-31-17-29(30)41-21-25-6-9-28-27(16-25)35(13-15-40-28)12-3-14-38-2/h4-9,16,22-23,29,31,37H,3,10-15,17-21H2,1-2H3/t23-,29-,30-/m0/s1
InChIKey	VTPDQYWNRCGIKV-HDXYBINASA-N
XLogP	2.53
TPSA	116.02 Å²
H-Bond Donors	2
H-Bond Acceptors	11
Rotatable Bonds	14
Heavy Atoms	41
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol?

The IUPAC name of (3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol (CID 42606416) is (3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol.

What is the SMILES notation for (3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol?

The canonical SMILES for (3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol is COCCCN1CCOc2ccc(CO[C@H]3CNCC[C@]3(O)c3ccc(COC[C@@H](C)Cn4cnnn4)cc3)cc21.

What is the InChIKey of (3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol?

The InChIKey is VTPDQYWNRCGIKV-HDXYBINASA-N. The full InChI is InChI=1S/C30H42N6O5/c1-23(18-36-22-32-33-34-36)19-39-20-24-4-7-26(8-5-24)30(37)10-11-31-17-29(30)41-21-25-6-9-28-27(16-25)35(13-15-40-28)12-3-14-38-2/h4-9,16,22-23,29,31,37H,3,10-15,17-21H2,1-2H3/t23-,29-,30-/m0/s1.

What are the key properties of (3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol?

(3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol has a molecular weight of 566.70 g/mol, XLogP of 2.53, 14 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4S)-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]-4-[4-[[(2S)-2-methyl-3-(tetrazol-1-yl)propoxy]methyl]phenyl]piperidin-4-ol is sourced from PubChem (CID 42606416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).