(4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide

C17H29N7O3 — CID 157013706

IUPAC(4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide
SMILESCCCNC(=O)N1CCO[C@@H]2CC[C@H](C(=O)NCCCc3nn[nH]n3)C[C@H]21
InChIInChI=1S/C17H29N7O3/c1-2-7-19-17(26)24-9-10-27-14-6-5-12(11-13(14)24)16(25)18-8-3-4-15-20-22-23-21-15/h12-14H,2-11H2,1H3,(H,18,25)(H,19,26)(H,20,21,22,23)/t12-,13+,14+/m0/s1
InChIKeyCYWJCEJBZVYVPV-BFHYXJOUSA-N
MW379.47 g/mol
LogP0.24
Rot. Bonds7

About (4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide

(4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide (PubChem CID 157013706) has the molecular formula C17H29N7O3 and a molecular weight of 379.47 g/mol. Its IUPAC name is (4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide.

Molecular Properties

Compound Name(4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide
PubChem CID157013706
Molecular FormulaC17H29N7O3
Molecular Weight379.47 g/mol
Exact Mass379.23
IUPAC Name(4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide
SMILESCCCNC(=O)N1CCO[C@@H]2CC[C@H](C(=O)NCCCc3nn[nH]n3)C[C@H]21
InChIInChI=1S/C17H29N7O3/c1-2-7-19-17(26)24-9-10-27-14-6-5-12(11-13(14)24)16(25)18-8-3-4-15-20-22-23-21-15/h12-14H,2-11H2,1H3,(H,18,25)(H,19,26)(H,20,21,22,23)/t12-,13+,14+/m0/s1
InChIKeyCYWJCEJBZVYVPV-BFHYXJOUSA-N
XLogP0.24
TPSA125.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 50.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide?
The IUPAC name of (4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide (CID 157013706) is (4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide.
What is the SMILES notation for (4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide?
The canonical SMILES for (4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide is CCCNC(=O)N1CCO[C@@H]2CC[C@H](C(=O)NCCCc3nn[nH]n3)C[C@H]21.
What is the InChIKey of (4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide?
The InChIKey is CYWJCEJBZVYVPV-BFHYXJOUSA-N. The full InChI is InChI=1S/C17H29N7O3/c1-2-7-19-17(26)24-9-10-27-14-6-5-12(11-13(14)24)16(25)18-8-3-4-15-20-22-23-21-15/h12-14H,2-11H2,1H3,(H,18,25)(H,19,26)(H,20,21,22,23)/t12-,13+,14+/m0/s1.
What are the key properties of (4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide?
(4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide has a molecular weight of 379.47 g/mol, XLogP of 0.24, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-4-N-propyl-6-N-[3-(2H-tetrazol-5-yl)propyl]-2,3,4a,5,6,7,8,8a-octahydrobenzo[b][1,4]oxazine-4,6-dicarboxamide is sourced from PubChem (CID 157013706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).