(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

C27H31N3O2 — CID 71482777

IUPAC(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
SMILESCCC1CC2CC3c4[nH]c5ccc(OC(=O)NCc6ccccc6)cc5c4CCN(C2)C13
InChIInChI=1S/C27H31N3O2/c1-2-19-12-18-13-23-25-21(10-11-30(16-18)26(19)23)22-14-20(8-9-24(22)29-25)32-27(31)28-15-17-6-4-3-5-7-17/h3-9,14,18-19,23,26,29H,2,10-13,15-16H2,1H3,(H,28,31)
InChIKeyRGYRLWMLVPYJCR-UHFFFAOYSA-N
MW429.56 g/mol
LogP5.22
Rot. Bonds4

About (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

(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 (PubChem CID 71482777) has the molecular formula C27H31N3O2 and a molecular weight of 429.56 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID71482777
Molecular FormulaC27H31N3O2
Molecular Weight429.56 g/mol
Exact Mass429.24
IUPAC Name(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
SMILESCCC1CC2CC3c4[nH]c5ccc(OC(=O)NCc6ccccc6)cc5c4CCN(C2)C13
InChIInChI=1S/C27H31N3O2/c1-2-19-12-18-13-23-25-21(10-11-30(16-18)26(19)23)22-14-20(8-9-24(22)29-25)32-27(31)28-15-17-6-4-3-5-7-17/h3-9,14,18-19,23,26,29H,2,10-13,15-16H2,1H3,(H,28,31)
InChIKeyRGYRLWMLVPYJCR-UHFFFAOYSA-N
XLogP5.22
TPSA57.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.56
LogP ≤ 55.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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-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
(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
(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
benzoyl (1R,15S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;benzoyl (1R,15S)-17-ethyl-7-methoxycarbonyloxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-3-carboxylate;carbonochloridoyl benzoate;(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;(1R,15S)-17-ethyl-7-methyl-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene;methyl carbonochloridate
CID 158455043
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
(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
[(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
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-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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCC1CC2CC3c4[nH]c5ccc(OC(=O)NCc6ccccc6)cc5c4CCN(C2)C13.
What is the InChIKey of (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?
The InChIKey is RGYRLWMLVPYJCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2/c1-2-19-12-18-13-23-25-21(10-11-30(16-18)26(19)23)22-14-20(8-9-24(22)29-25)32-27(31)28-15-17-6-4-3-5-7-17/h3-9,14,18-19,23,26,29H,2,10-13,15-16H2,1H3,(H,28,31).
What are the key properties of (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?
(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 has a molecular weight of 429.56 g/mol, XLogP of 5.22, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 71482777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).