ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate

C18H24INO3 — CID 126539914

IUPACethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate
SMILESCCOC(=O)N(I)[C@H]1Cc2ccc(OC)cc2C2CCCCC21
InChIInChI=1S/C18H24INO3/c1-3-23-18(21)20(19)17-10-12-8-9-13(22-2)11-16(12)14-6-4-5-7-15(14)17/h8-9,11,14-15,17H,3-7,10H2,1-2H3/t14?,15?,17-/m0/s1
InChIKeyAJFLSHZAMRMLMQ-DQPZFDDXSA-N
MW429.30 g/mol
LogP4.70
Rot. Bonds3

About ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate

ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate (PubChem CID 126539914) has the molecular formula C18H24INO3 and a molecular weight of 429.30 g/mol. Its IUPAC name is ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate.

Molecular Properties

Compound Nameethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate
PubChem CID126539914
Molecular FormulaC18H24INO3
Molecular Weight429.30 g/mol
Exact Mass429.08
IUPAC Nameethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate
SMILESCCOC(=O)N(I)[C@H]1Cc2ccc(OC)cc2C2CCCCC21
InChIInChI=1S/C18H24INO3/c1-3-23-18(21)20(19)17-10-12-8-9-13(22-2)11-16(12)14-6-4-5-7-15(14)17/h8-9,11,14-15,17H,3-7,10H2,1-2H3/t14?,15?,17-/m0/s1
InChIKeyAJFLSHZAMRMLMQ-DQPZFDDXSA-N
XLogP4.70
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.30
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate with MolForge

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Related Compounds

CID 174026640
CID 174026640
ethyl (E)-3-[(4bR,8aR,9R)-3-methoxy-9-(4-methoxyphenyl)-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl]prop-2-enoate
CID 59504344
2-N-cyclohexyl-6-methoxy-2-N-methyl-2,3-dihydro-1H-indene-1,2-diamine
CID 79374538
2-[cycloheptyl(methyl)amino]-6-methoxy-2,3-dihydro-1H-inden-1-ol
CID 79372170
2-N-cyclopentyl-1-N-ethyl-6-methoxy-2-N-methyl-2,3-dihydro-1H-indene-1,2-diamine
CID 79370507
ethyl (3S)-7-methoxy-3,4-dihydro-2H-chromene-3-carboxylate
CID 86334083
6-methoxy-1,2,3,4,4a,9,10,10a-octahydrophenanthrene
CID 134188965
(9aS)-6-methoxy-2,3,4,4a,9,9a-hexahydro-1H-indeno[2,1-b]pyridine
CID 58294510
2-ethylsulfonyl-6-methoxy-2,3-dihydro-1H-inden-1-amine
CID 79374666
ethyl (2R)-7-methoxy-1,2,3,4-tetrahydronaphthalene-2-carboxylate
CID 129389823
2-[ethyl(2-methylpropyl)amino]-6-methoxy-2,3-dihydro-1H-inden-1-ol
CID 79374084
ethyl 2-(6-methoxy-3,4-dihydro-2H-chromen-4-yl)acetate
CID 14330292

Frequently Asked Questions

What is the IUPAC name of ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate?
The IUPAC name of ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate (CID 126539914) is ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate.
What is the SMILES notation for ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate?
The canonical SMILES for ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate is CCOC(=O)N(I)[C@H]1Cc2ccc(OC)cc2C2CCCCC21.
What is the InChIKey of ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate?
The InChIKey is AJFLSHZAMRMLMQ-DQPZFDDXSA-N. The full InChI is InChI=1S/C18H24INO3/c1-3-23-18(21)20(19)17-10-12-8-9-13(22-2)11-16(12)14-6-4-5-7-15(14)17/h8-9,11,14-15,17H,3-7,10H2,1-2H3/t14?,15?,17-/m0/s1.
What are the key properties of ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate?
ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate has a molecular weight of 429.30 g/mol, XLogP of 4.70, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-iodo-N-[(9S)-3-methoxy-4b,5,6,7,8,8a,9,10-octahydrophenanthren-9-yl]carbamate is sourced from PubChem (CID 126539914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).