[(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate

C16H26N4O2 — CID 155140089

IUPAC[(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate
SMILESCCn1nnc2c1CC[C@H]1C(CC2)[C@H]1COC(=O)NC(C)C
InChIInChI=1S/C16H26N4O2/c1-4-20-15-8-6-12-11(5-7-14(15)18-19-20)13(12)9-22-16(21)17-10(2)3/h10-13H,4-9H2,1-3H3,(H,17,21)/t11?,12-,13+/m0/s1
InChIKeyPMGJTXUTOHYUNN-LWNNLKQOSA-N
MW306.41 g/mol
LogP2.17
Rot. Bonds4

About [(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate

[(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate (PubChem CID 155140089) has the molecular formula C16H26N4O2 and a molecular weight of 306.41 g/mol. Its IUPAC name is [(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate.

Molecular Properties

Compound Name[(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate
PubChem CID155140089
Molecular FormulaC16H26N4O2
Molecular Weight306.41 g/mol
Exact Mass306.21
IUPAC Name[(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate
SMILESCCn1nnc2c1CC[C@H]1C(CC2)[C@H]1COC(=O)NC(C)C
InChIInChI=1S/C16H26N4O2/c1-4-20-15-8-6-12-11(5-7-14(15)18-19-20)13(12)9-22-16(21)17-10(2)3/h10-13H,4-9H2,1-3H3,(H,17,21)/t11?,12-,13+/m0/s1
InChIKeyPMGJTXUTOHYUNN-LWNNLKQOSA-N
XLogP2.17
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate?
The IUPAC name of [(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate (CID 155140089) is [(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate.
What is the SMILES notation for [(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate?
The canonical SMILES for [(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate is CCn1nnc2c1CC[C@H]1C(CC2)[C@H]1COC(=O)NC(C)C.
What is the InChIKey of [(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate?
The InChIKey is PMGJTXUTOHYUNN-LWNNLKQOSA-N. The full InChI is InChI=1S/C16H26N4O2/c1-4-20-15-8-6-12-11(5-7-14(15)18-19-20)13(12)9-22-16(21)17-10(2)3/h10-13H,4-9H2,1-3H3,(H,17,21)/t11?,12-,13+/m0/s1.
What are the key properties of [(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate?
[(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate has a molecular weight of 306.41 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,5S)-12-ethyl-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),10-dien-5-yl]methyl N-propan-2-ylcarbamate is sourced from PubChem (CID 155140089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).