(1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

C15H18N4O3 — CID 155496044

IUPAC(1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(c1n[nH]c2c1CCC2)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C15H18N4O3/c20-12-8-11-15(19(12)6-7-22-15)4-5-18(11)14(21)13-9-2-1-3-10(9)16-17-13/h11H,1-8H2,(H,16,17)/t11-,15+/m1/s1
InChIKeyGDNDPEBFSBCFIV-ABAIWWIYSA-N
MW302.33 g/mol
LogP0.07
Rot. Bonds1

About (1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one

(1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (PubChem CID 155496044) has the molecular formula C15H18N4O3 and a molecular weight of 302.33 g/mol. Its IUPAC name is (1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.

Molecular Properties

Compound Name(1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
PubChem CID155496044
Molecular FormulaC15H18N4O3
Molecular Weight302.33 g/mol
Exact Mass302.14
IUPAC Name(1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
SMILESO=C(c1n[nH]c2c1CCC2)N1CC[C@@]23OCCN2C(=O)C[C@@H]13
InChIInChI=1S/C15H18N4O3/c20-12-8-11-15(19(12)6-7-22-15)4-5-18(11)14(21)13-9-2-1-3-10(9)16-17-13/h11H,1-8H2,(H,16,17)/t11-,15+/m1/s1
InChIKeyGDNDPEBFSBCFIV-ABAIWWIYSA-N
XLogP0.07
TPSA78.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.33
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S,8R)-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155500521
(1S,3R,8R)-3-phenyl-9-(1,4,6,7-tetrahydropyrano[4,3-c]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155509596
(1S,8R)-9-[5-(5-methylthiophen-2-yl)-1H-pyrazole-3-carbonyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155497530
(1S,8R)-9-[3-(1H-imidazol-2-yl)benzoyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155493635
(1S,5R)-4-(4-chloro-3-methylbenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154820626
(1S,8R)-9-(2-cyclopropylquinoline-4-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 155498435
4-methyl-3-[(1S,8R)-6-oxo-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecane-9-carbonyl]benzenesulfonamide
CID 155504785
(2-pyridin-4-ylazepan-1-yl)-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 102554294
(1S,5R)-4-(2-methoxybenzoyl)-12-oxa-4,8-diazatricyclo[6.4.0.01,5]dodecan-7-one
CID 154819291
[3-(cyclopropylmethyl)morpholin-4-yl]-(4,5,6,7-tetrahydro-1H-indazol-3-yl)methanone
CID 136566370
(1S,8R)-9-[2-(4-methylphenyl)acetyl]-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one
CID 154816119
[(2S)-2-(1-methylpyrazol-4-yl)pyrrolidin-1-yl]-(1,4,5,6-tetrahydrocyclopenta[d]pyrazol-3-yl)methanone
CID 95752169

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The IUPAC name of (1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one (CID 155496044) is (1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one.
What is the SMILES notation for (1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The canonical SMILES for (1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is O=C(c1n[nH]c2c1CCC2)N1CC[C@@]23OCCN2C(=O)C[C@@H]13.
What is the InChIKey of (1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
The InChIKey is GDNDPEBFSBCFIV-ABAIWWIYSA-N. The full InChI is InChI=1S/C15H18N4O3/c20-12-8-11-15(19(12)6-7-22-15)4-5-18(11)14(21)13-9-2-1-3-10(9)16-17-13/h11H,1-8H2,(H,16,17)/t11-,15+/m1/s1.
What are the key properties of (1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one?
(1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one has a molecular weight of 302.33 g/mol, XLogP of 0.07, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-9-(1,4,5,6-tetrahydrocyclopenta[d]pyrazole-3-carbonyl)-2-oxa-5,9-diazatricyclo[6.3.0.01,5]undecan-6-one is sourced from PubChem (CID 155496044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).