12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

C16H21N5O — CID 137190596

IUPAC12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC(C)OC1CC(C)C(c2nnc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C16H21N5O/c1-9(2)22-11-6-10(3)12(7-11)16-20-19-14-8-18-15-13(21(14)16)4-5-17-15/h4-5,8-12,17H,6-7H2,1-3H3
InChIKeyLHVATEQZHIJDDT-UHFFFAOYSA-N
MW299.38 g/mol
LogP2.91
Rot. Bonds3

About 12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene

12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (PubChem CID 137190596) has the molecular formula C16H21N5O and a molecular weight of 299.38 g/mol. Its IUPAC name is 12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.

Molecular Properties

Compound Name12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
PubChem CID137190596
Molecular FormulaC16H21N5O
Molecular Weight299.38 g/mol
Exact Mass299.17
IUPAC Name12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
SMILESCC(C)OC1CC(C)C(c2nnc3cnc4[nH]ccc4n23)C1
InChIInChI=1S/C16H21N5O/c1-9(2)22-11-6-10(3)12(7-11)16-20-19-14-8-18-15-13(21(14)16)4-5-17-15/h4-5,8-12,17H,6-7H2,1-3H3
InChIKeyLHVATEQZHIJDDT-UHFFFAOYSA-N
XLogP2.91
TPSA68.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene with MolForge

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Related Compounds

[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxy-(oxetan-3-ylamino)methanol
CID 137099939
2-ethoxy-N-[3-methyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]ethanesulfonamide
CID 137166989
12-[4-(2,2-difluoroethoxy)-2-ethylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137047777
propan-2-yl N-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]carbamate
CID 137143300
6-[(1R,3R,4S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-4-propan-2-ylcyclopentyl]oxypyridine-3-carbonitrile
CID 166968021
12-[(1S,2R,4R)-2-ethyl-4-pyrazin-2-yloxycyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 141383226
12-[(3S,4R)-4-ethylpyrrolidin-3-yl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 137213417
12-[(1R,2R,4R)-2-iodo-4-[(4-methoxyphenyl)methoxy]cyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 136643669
4-[3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentyl]oxythiane 1,1-dioxide
CID 137131608
acetic acid;12-(1,3-dimethylpiperidin-4-yl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 136994758
trans-(1S,3S)-3-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)cyclopentan-1-amine;hydrochloride
CID 136994711
12-[(1R,2S,4R)-4-(cyclopropylsulfonylmethyl)-2-propan-2-ylcyclopentyl]-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene
CID 159499392

Frequently Asked Questions

What is the IUPAC name of 12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The IUPAC name of 12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene (CID 137190596) is 12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene.
What is the SMILES notation for 12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The canonical SMILES for 12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is CC(C)OC1CC(C)C(c2nnc3cnc4[nH]ccc4n23)C1.
What is the InChIKey of 12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
The InChIKey is LHVATEQZHIJDDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O/c1-9(2)22-11-6-10(3)12(7-11)16-20-19-14-8-18-15-13(21(14)16)4-5-17-15/h4-5,8-12,17H,6-7H2,1-3H3.
What are the key properties of 12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene?
12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene has a molecular weight of 299.38 g/mol, XLogP of 2.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(2-methyl-4-propan-2-yloxycyclopentyl)-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene is sourced from PubChem (CID 137190596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).