(1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol

C19H24N2O2 — CID 22213628

IUPAC(1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol
SMILESC=C1[C@H]2C[C@@H]3N(CC[C@@]34c3ccccc3N[C@@H]14)C[C@@]2(O)C(C)O
InChIInChI=1S/C19H24N2O2/c1-11-14-9-16-18(7-8-21(16)10-19(14,23)12(2)22)13-5-3-4-6-15(13)20-17(11)18/h3-6,12,14,16-17,20,22-23H,1,7-10H2,2H3/t12?,14-,16+,17+,18-,19-/m1/s1
InChIKeyIRNGPWNWXQEXLE-RIPITDIQSA-N
MW312.41 g/mol
LogP1.49
Rot. Bonds1

About (1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol

(1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol (PubChem CID 22213628) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol.

Molecular Properties

Compound Name(1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol
PubChem CID22213628
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol
SMILESC=C1[C@H]2C[C@@H]3N(CC[C@@]34c3ccccc3N[C@@H]14)C[C@@]2(O)C(C)O
InChIInChI=1S/C19H24N2O2/c1-11-14-9-16-18(7-8-21(16)10-19(14,23)12(2)22)13-5-3-4-6-15(13)20-17(11)18/h3-6,12,14,16-17,20,22-23H,1,7-10H2,2H3/t12?,14-,16+,17+,18-,19-/m1/s1
InChIKeyIRNGPWNWXQEXLE-RIPITDIQSA-N
XLogP1.49
TPSA55.73 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 51.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol with MolForge

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Related Compounds

(1S,9S,11S,17S)-12-ethyl-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 22213551
[(1R,9S,10R,11R,12R,17R)-12-ethyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-10-yl]methanol
CID 162843040
(1S,9S,10R,11R,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 163050175
(1S,9S,10R,11R,12E,17S)-12-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carbaldehyde
CID 14109800
(1S,9R,10S,11S,12S,17S)-12-ethyl-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 11870894
methyl 12-hydroxy-12-(1-hydroxyethyl)-4-methoxy-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2(7),3,5,9-tetraene-10-carboxylate
CID 163023812
(1S,9R,10R,11R,12Z,17R)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 124900299
(1S,9S,10S,11R,12Z,17R)-12-ethylidene-10-methyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 124900305
propan-2-yl 3-(2-oxospiro[1H-indole-3,4'-piperidine]-1'-yl)-9-azabicyclo[3.3.1]nonane-9-carboxylate
CID 70657728
(1R,9R,11R,17R,18E)-18-ethylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene
CID 101286225
methyl (1S,9S,10S,11S,12S,17S)-12-acetyl-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-triene-10-carboxylate
CID 134860730
ethyl (6aR,11bS)-3-acetyl-5-hydroxy-1,2,3a,4,6a,7-hexahydropyrrolo[2,3-d]carbazole-6-carboxylate
CID 101116718

Frequently Asked Questions

What is the IUPAC name of (1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol?
The IUPAC name of (1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol (CID 22213628) is (1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol.
What is the SMILES notation for (1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol?
The canonical SMILES for (1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol is C=C1[C@H]2C[C@@H]3N(CC[C@@]34c3ccccc3N[C@@H]14)C[C@@]2(O)C(C)O.
What is the InChIKey of (1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol?
The InChIKey is IRNGPWNWXQEXLE-RIPITDIQSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-11-14-9-16-18(7-8-21(16)10-19(14,23)12(2)22)13-5-3-4-6-15(13)20-17(11)18/h3-6,12,14,16-17,20,22-23H,1,7-10H2,2H3/t12?,14-,16+,17+,18-,19-/m1/s1.
What are the key properties of (1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol?
(1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol has a molecular weight of 312.41 g/mol, XLogP of 1.49, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,11R,12R,17S)-12-(1-hydroxyethyl)-10-methylidene-8,14-diazapentacyclo[9.5.2.01,9.02,7.014,17]octadeca-2,4,6-trien-12-ol is sourced from PubChem (CID 22213628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).