N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide

C23H30N2O4 — CID 154816885

IUPACN-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide
SMILESCC(C)(Oc1cccc2ccccc12)C(=O)N[C@@H]1C[C@H]2CO[C@@H](CCO)CN2C1
InChIInChI=1S/C23H30N2O4/c1-23(2,29-21-9-5-7-16-6-3-4-8-20(16)21)22(27)24-17-12-18-15-28-19(10-11-26)14-25(18)13-17/h3-9,17-19,26H,10-15H2,1-2H3,(H,24,27)/t17-,18+,19+/m1/s1
InChIKeyMDCRHMSYWNPZLB-QYZOEREBSA-N
MW398.50 g/mol
LogP2.34
Rot. Bonds6

About N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide

N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide (PubChem CID 154816885) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide.

Molecular Properties

Compound NameN-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide
PubChem CID154816885
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC NameN-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide
SMILESCC(C)(Oc1cccc2ccccc12)C(=O)N[C@@H]1C[C@H]2CO[C@@H](CCO)CN2C1
InChIInChI=1S/C23H30N2O4/c1-23(2,29-21-9-5-7-16-6-3-4-8-20(16)21)22(27)24-17-12-18-15-28-19(10-11-26)14-25(18)13-17/h3-9,17-19,26H,10-15H2,1-2H3,(H,24,27)/t17-,18+,19+/m1/s1
InChIKeyMDCRHMSYWNPZLB-QYZOEREBSA-N
XLogP2.34
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide?
The IUPAC name of N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide (CID 154816885) is N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide.
What is the SMILES notation for N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide?
The canonical SMILES for N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide is CC(C)(Oc1cccc2ccccc12)C(=O)N[C@@H]1C[C@H]2CO[C@@H](CCO)CN2C1.
What is the InChIKey of N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide?
The InChIKey is MDCRHMSYWNPZLB-QYZOEREBSA-N. The full InChI is InChI=1S/C23H30N2O4/c1-23(2,29-21-9-5-7-16-6-3-4-8-20(16)21)22(27)24-17-12-18-15-28-19(10-11-26)14-25(18)13-17/h3-9,17-19,26H,10-15H2,1-2H3,(H,24,27)/t17-,18+,19+/m1/s1.
What are the key properties of N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide?
N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide has a molecular weight of 398.50 g/mol, XLogP of 2.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7R,8aS)-3-(2-hydroxyethyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-2-naphthalen-1-yloxypropanamide is sourced from PubChem (CID 154816885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).