2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide

C34H49N3O6 — CID 67496372

IUPAC2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CO[C@@H]1CNC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@H]1c1ccc(C(OC)C2CC2)cc1
InChIInChI=1S/C34H49N3O6/c1-5-36(2)32(38)23-43-31-21-35-20-30(33(31)25-8-10-26(11-9-25)34(40-4)27-12-13-27)42-22-24-7-14-29-28(19-24)37(16-18-41-29)15-6-17-39-3/h7-11,14,19,27,30-31,33-35H,5-6,12-13,15-18,20-23H2,1-4H3/t30-,31+,33+,34?/m0/s1
InChIKeyXIPKHDWHJPEPTI-CMCBDOJDSA-N
MW595.78 g/mol
LogP4.16
Rot. Bonds15

About 2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide

2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide (PubChem CID 67496372) has the molecular formula C34H49N3O6 and a molecular weight of 595.78 g/mol. Its IUPAC name is 2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide.

Molecular Properties

Compound Name2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide
PubChem CID67496372
Molecular FormulaC34H49N3O6
Molecular Weight595.78 g/mol
Exact Mass595.36
IUPAC Name2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide
SMILESCCN(C)C(=O)CO[C@@H]1CNC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@H]1c1ccc(C(OC)C2CC2)cc1
InChIInChI=1S/C34H49N3O6/c1-5-36(2)32(38)23-43-31-21-35-20-30(33(31)25-8-10-26(11-9-25)34(40-4)27-12-13-27)42-22-24-7-14-29-28(19-24)37(16-18-41-29)15-6-17-39-3/h7-11,14,19,27,30-31,33-35H,5-6,12-13,15-18,20-23H2,1-4H3/t30-,31+,33+,34?/m0/s1
InChIKeyXIPKHDWHJPEPTI-CMCBDOJDSA-N
XLogP4.16
TPSA81.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.78
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide?
The IUPAC name of 2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide (CID 67496372) is 2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide.
What is the SMILES notation for 2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide?
The canonical SMILES for 2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide is CCN(C)C(=O)CO[C@@H]1CNC[C@H](OCc2ccc3c(c2)N(CCCOC)CCO3)[C@H]1c1ccc(C(OC)C2CC2)cc1.
What is the InChIKey of 2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide?
The InChIKey is XIPKHDWHJPEPTI-CMCBDOJDSA-N. The full InChI is InChI=1S/C34H49N3O6/c1-5-36(2)32(38)23-43-31-21-35-20-30(33(31)25-8-10-26(11-9-25)34(40-4)27-12-13-27)42-22-24-7-14-29-28(19-24)37(16-18-41-29)15-6-17-39-3/h7-11,14,19,27,30-31,33-35H,5-6,12-13,15-18,20-23H2,1-4H3/t30-,31+,33+,34?/m0/s1.
What are the key properties of 2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide?
2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide has a molecular weight of 595.78 g/mol, XLogP of 4.16, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4R,5R)-4-[4-[cyclopropyl(methoxy)methyl]phenyl]-5-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]piperidin-3-yl]oxy-N-ethyl-N-methylacetamide is sourced from PubChem (CID 67496372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).