(1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene

C20H23N3 — CID 172506249

IUPAC(1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
SMILES[C-]#[N+]c1ccc2[nH]c3c(c2c1)CCN1C[C@H]2C[C@H](CC)C1[C@H]3C2
InChIInChI=1S/C20H23N3/c1-3-13-8-12-9-17-19-15(6-7-23(11-12)20(13)17)16-10-14(21-2)4-5-18(16)22-19/h4-5,10,12-13,17,20,22H,3,6-9,11H2,1H3/t12-,13-,17-,20?/m0/s1
InChIKeyHZOWYBMGGPLZSV-CICBKQEESA-N
MW305.42 g/mol
LogP4.48
Rot. Bonds1

About (1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene

(1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene (PubChem CID 172506249) has the molecular formula C20H23N3 and a molecular weight of 305.42 g/mol. Its IUPAC name is (1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene.

Molecular Properties

Compound Name(1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
PubChem CID172506249
Molecular FormulaC20H23N3
Molecular Weight305.42 g/mol
Exact Mass305.19
IUPAC Name(1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
SMILES[C-]#[N+]c1ccc2[nH]c3c(c2c1)CCN1C[C@H]2C[C@H](CC)C1[C@H]3C2
InChIInChI=1S/C20H23N3/c1-3-13-8-12-9-17-19-15(6-7-23(11-12)20(13)17)16-10-14(21-2)4-5-18(16)22-19/h4-5,10,12-13,17,20,22H,3,6-9,11H2,1H3/t12-,13-,17-,20?/m0/s1
InChIKeyHZOWYBMGGPLZSV-CICBKQEESA-N
XLogP4.48
TPSA23.39 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,15S,17S)-7-chloro-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene
CID 169319952
17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-amine
CID 172506215
(1R,15S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 70800104
(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 69029446
17-ethyl-N,N-dimethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-7-carboxamide
CID 172506207
bis((1R)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol);bis((1R)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene);hydrobromide;dihydrochloride
CID 161411981
17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-6-ol
CID 162901586
4-[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]-6-methoxy-1H-pyridin-2-one
CID 172506155
17-(2-methoxyethyl)-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-ol
CID 90248602
2-amino-5-[(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl)oxy]-5-oxopentanoic acid
CID 71482930
(17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl) N-benzylcarbamate
CID 71482777
[(3R,4R,5S)-2-[[(1R,15S,17S)-17-ethyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraen-7-yl]oxy]-4,5-dimethyloxan-3-yl] acetate
CID 90125704

Frequently Asked Questions

What is the IUPAC name of (1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene?
The IUPAC name of (1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene (CID 172506249) is (1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene.
What is the SMILES notation for (1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene?
The canonical SMILES for (1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene is [C-]#[N+]c1ccc2[nH]c3c(c2c1)CCN1C[C@H]2C[C@H](CC)C1[C@H]3C2.
What is the InChIKey of (1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene?
The InChIKey is HZOWYBMGGPLZSV-CICBKQEESA-N. The full InChI is InChI=1S/C20H23N3/c1-3-13-8-12-9-17-19-15(6-7-23(11-12)20(13)17)16-10-14(21-2)4-5-18(16)22-19/h4-5,10,12-13,17,20,22H,3,6-9,11H2,1H3/t12-,13-,17-,20?/m0/s1.
What are the key properties of (1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene?
(1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene has a molecular weight of 305.42 g/mol, XLogP of 4.48, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,15S,17S)-17-ethyl-7-isocyano-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene is sourced from PubChem (CID 172506249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).