N-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

C17H29N6O3P — CID 162178184

IUPACN-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
SMILES[C-]#[N+]CCOP(OC1[C@H]2[C@H](C)O[C@@]1(CC)c1nnnn12)N(C(C)C)C(C)C
InChIInChI=1S/C17H29N6O3P/c1-8-17-15(14(13(6)25-17)22-16(17)19-20-21-22)26-27(24-10-9-18-7)23(11(2)3)12(4)5/h11-15H,8-10H2,1-6H3/t13-,14+,15?,17+,27?/m0/s1
InChIKeyZORABOXLTZKHTH-XNTBQZQWSA-N
MW396.43 g/mol
LogP2.92
Rot. Bonds9

About N-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine

N-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (PubChem CID 162178184) has the molecular formula C17H29N6O3P and a molecular weight of 396.43 g/mol. Its IUPAC name is N-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
PubChem CID162178184
Molecular FormulaC17H29N6O3P
Molecular Weight396.43 g/mol
Exact Mass396.20
IUPAC NameN-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine
SMILES[C-]#[N+]CCOP(OC1[C@H]2[C@H](C)O[C@@]1(CC)c1nnnn12)N(C(C)C)C(C)C
InChIInChI=1S/C17H29N6O3P/c1-8-17-15(14(13(6)25-17)22-16(17)19-20-21-22)26-27(24-10-9-18-7)23(11(2)3)12(4)5/h11-15H,8-10H2,1-6H3/t13-,14+,15?,17+,27?/m0/s1
InChIKeyZORABOXLTZKHTH-XNTBQZQWSA-N
XLogP2.92
TPSA78.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine (CID 162178184) is N-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is [C-]#[N+]CCOP(OC1[C@H]2[C@H](C)O[C@@]1(CC)c1nnnn12)N(C(C)C)C(C)C.
What is the InChIKey of N-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is ZORABOXLTZKHTH-XNTBQZQWSA-N. The full InChI is InChI=1S/C17H29N6O3P/c1-8-17-15(14(13(6)25-17)22-16(17)19-20-21-22)26-27(24-10-9-18-7)23(11(2)3)12(4)5/h11-15H,8-10H2,1-6H3/t13-,14+,15?,17+,27?/m0/s1.
What are the key properties of N-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine?
N-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 396.43 g/mol, XLogP of 2.92, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,7S,9S)-7-ethyl-9-methyl-8-oxa-2,3,4,5-tetrazatricyclo[5.2.1.02,6]deca-3,5-dien-10-yl]oxy-(2-isocyanoethoxy)phosphanyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 162178184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).