1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

C18H29N5O2 — CID 95908428

IUPAC1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCCO[C@H]1C[C@H](NC(=O)NCc2nnc3n2CCCCC3)C12CCC2
InChIInChI=1S/C18H29N5O2/c1-2-25-14-11-13(18(14)8-6-9-18)20-17(24)19-12-16-22-21-15-7-4-3-5-10-23(15)16/h13-14H,2-12H2,1H3,(H2,19,20,24)/t13-,14-/m0/s1
InChIKeyYBOWLAUOXRNRIL-KBPBESRZSA-N
MW347.46 g/mol
LogP2.15
Rot. Bonds5

About 1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea

1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (PubChem CID 95908428) has the molecular formula C18H29N5O2 and a molecular weight of 347.46 g/mol. Its IUPAC name is 1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.

Molecular Properties

Compound Name1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
PubChem CID95908428
Molecular FormulaC18H29N5O2
Molecular Weight347.46 g/mol
Exact Mass347.23
IUPAC Name1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
SMILESCCO[C@H]1C[C@H](NC(=O)NCc2nnc3n2CCCCC3)C12CCC2
InChIInChI=1S/C18H29N5O2/c1-2-25-14-11-13(18(14)8-6-9-18)20-17(24)19-12-16-22-21-15-7-4-3-5-10-23(15)16/h13-14H,2-12H2,1H3,(H2,19,20,24)/t13-,14-/m0/s1
InChIKeyYBOWLAUOXRNRIL-KBPBESRZSA-N
XLogP2.15
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea with MolForge

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Related Compounds

1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1R,3R)-3-ethoxyspiro[3.4]octan-1-yl]urea
CID 96566462
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-(3-ethoxyspiro[3.4]octan-1-yl)urea
CID 71994402
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)guanidine;hydroiodide
CID 109390685
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[(1S,2S,3R)-3-ethoxy-2-methoxycyclobutyl]urea
CID 97308200
1-(3-ethoxy-2,2-diethylcyclobutyl)-3-ethyl-2-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)guanidine;hydroiodide
CID 109390649
1-[(1R,2S)-2-cyclohexylcyclopropyl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 97080648
1-(1-methylpiperidin-3-yl)-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea
CID 60562914
3-[(3-ethoxyspiro[3.5]nonan-1-yl)carbamoylamino]propanoic acid
CID 122005372
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)propyl]guanidine;hydroiodide
CID 109390373
2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 47460581
(2R)-2-methoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)butanamide
CID 94216506
1-(3-ethoxyspiro[3.3]heptan-1-yl)-3-[[3-(hydroxymethyl)phenyl]methyl]urea
CID 71925656

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The IUPAC name of 1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea (CID 95908428) is 1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea.
What is the SMILES notation for 1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The canonical SMILES for 1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is CCO[C@H]1C[C@H](NC(=O)NCc2nnc3n2CCCCC3)C12CCC2.
What is the InChIKey of 1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
The InChIKey is YBOWLAUOXRNRIL-KBPBESRZSA-N. The full InChI is InChI=1S/C18H29N5O2/c1-2-25-14-11-13(18(14)8-6-9-18)20-17(24)19-12-16-22-21-15-7-4-3-5-10-23(15)16/h13-14H,2-12H2,1H3,(H2,19,20,24)/t13-,14-/m0/s1.
What are the key properties of 1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea?
1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea has a molecular weight of 347.46 g/mol, XLogP of 2.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)urea is sourced from PubChem (CID 95908428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).