(3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]

C30H42N2O7 — CID 152768917

IUPAC(3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]
SMILESCOCCCOc1ccc2c(c1)OCCO[C@@]21CCNC[C@@H]1OCc1ccc2c(c1)N(CCCOC)CCO2
InChIInChI=1S/C30H42N2O7/c1-33-13-3-11-32-12-16-36-27-8-5-23(19-26(27)32)22-38-29-21-31-10-9-30(29)25-7-6-24(35-15-4-14-34-2)20-28(25)37-17-18-39-30/h5-8,19-20,29,31H,3-4,9-18,21-22H2,1-2H3/t29-,30-/m0/s1
InChIKeyKUSRKQDPUHDCHY-KYJUHHDHSA-N
MW542.67 g/mol
LogP3.52
Rot. Bonds12

About (3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]

(3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine] (PubChem CID 152768917) has the molecular formula C30H42N2O7 and a molecular weight of 542.67 g/mol. Its IUPAC name is (3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine].

Molecular Properties

Compound Name(3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]
PubChem CID152768917
Molecular FormulaC30H42N2O7
Molecular Weight542.67 g/mol
Exact Mass542.30
IUPAC Name(3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]
SMILESCOCCCOc1ccc2c(c1)OCCO[C@@]21CCNC[C@@H]1OCc1ccc2c(c1)N(CCCOC)CCO2
InChIInChI=1S/C30H42N2O7/c1-33-13-3-11-32-12-16-36-27-8-5-23(19-26(27)32)22-38-29-21-31-10-9-30(29)25-7-6-24(35-15-4-14-34-2)20-28(25)37-17-18-39-30/h5-8,19-20,29,31H,3-4,9-18,21-22H2,1-2H3/t29-,30-/m0/s1
InChIKeyKUSRKQDPUHDCHY-KYJUHHDHSA-N
XLogP3.52
TPSA79.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.67
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]?
The IUPAC name of (3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine] (CID 152768917) is (3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine].
What is the SMILES notation for (3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]?
The canonical SMILES for (3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine] is COCCCOc1ccc2c(c1)OCCO[C@@]21CCNC[C@@H]1OCc1ccc2c(c1)N(CCCOC)CCO2.
What is the InChIKey of (3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]?
The InChIKey is KUSRKQDPUHDCHY-KYJUHHDHSA-N. The full InChI is InChI=1S/C30H42N2O7/c1-33-13-3-11-32-12-16-36-27-8-5-23(19-26(27)32)22-38-29-21-31-10-9-30(29)25-7-6-24(35-15-4-14-34-2)20-28(25)37-17-18-39-30/h5-8,19-20,29,31H,3-4,9-18,21-22H2,1-2H3/t29-,30-/m0/s1.
What are the key properties of (3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine]?
(3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine] has a molecular weight of 542.67 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3'S,5S)-8-(3-methoxypropoxy)-3'-[[4-(3-methoxypropyl)-2,3-dihydro-1,4-benzoxazin-6-yl]methoxy]spiro[2,3-dihydro-1,4-benzodioxepine-5,4'-piperidine] is sourced from PubChem (CID 152768917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).