2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide

C33H49N3O7 — CID 25261768

IUPAC2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide
SMILESCCO[C@H](C)COCc1ccc([C@@]2(OCC(=O)NC)CCNC[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1
InChIInChI=1S/C33H49N3O7/c1-5-40-25(2)21-39-22-26-7-10-28(11-8-26)33(43-24-32(37)34-3)13-14-35-20-31(33)42-23-27-9-12-30-29(19-27)36(16-18-41-30)15-6-17-38-4/h7-12,19,25,31,35H,5-6,13-18,20-24H2,1-4H3,(H,34,37)/t25-,31+,33+/m1/s1
InChIKeyQCVCBMTYYNZDNH-JDRBWAEDSA-N
MW599.77 g/mol
LogP3.40
Rot. Bonds17

About 2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide

2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide (PubChem CID 25261768) has the molecular formula C33H49N3O7 and a molecular weight of 599.77 g/mol. Its IUPAC name is 2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide.

Molecular Properties

Compound Name2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide
PubChem CID25261768
Molecular FormulaC33H49N3O7
Molecular Weight599.77 g/mol
Exact Mass599.36
IUPAC Name2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide
SMILESCCO[C@H](C)COCc1ccc([C@@]2(OCC(=O)NC)CCNC[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1
InChIInChI=1S/C33H49N3O7/c1-5-40-25(2)21-39-22-26-7-10-28(11-8-26)33(43-24-32(37)34-3)13-14-35-20-31(33)42-23-27-9-12-30-29(19-27)36(16-18-41-30)15-6-17-38-4/h7-12,19,25,31,35H,5-6,13-18,20-24H2,1-4H3,(H,34,37)/t25-,31+,33+/m1/s1
InChIKeyQCVCBMTYYNZDNH-JDRBWAEDSA-N
XLogP3.40
TPSA99.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.77
LogP ≤ 53.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide?
The IUPAC name of 2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide (CID 25261768) is 2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide.
What is the SMILES notation for 2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide?
The canonical SMILES for 2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide is CCO[C@H](C)COCc1ccc([C@@]2(OCC(=O)NC)CCNC[C@@H]2OCc2ccc3c(c2)N(CCCOC)CCO3)cc1.
What is the InChIKey of 2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide?
The InChIKey is QCVCBMTYYNZDNH-JDRBWAEDSA-N. The full InChI is InChI=1S/C33H49N3O7/c1-5-40-25(2)21-39-22-26-7-10-28(11-8-26)33(43-24-32(37)34-3)13-14-35-20-31(33)42-23-27-9-12-30-29(19-27)36(16-18-41-30)15-6-17-38-4/h7-12,19,25,31,35H,5-6,13-18,20-24H2,1-4H3,(H,34,37)/t25-,31+,33+/m1/s1.
What are the key properties of 2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide?
2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide has a molecular weight of 599.77 g/mol, XLogP of 3.40, 17 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-4-[4-[[(2R)-2-ethoxypropoxy]methyl]phenyl]-3-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-4-yl]oxy-N-methylacetamide is sourced from PubChem (CID 25261768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).