tris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane

C46H67N15 — CID 157432798

IUPACtris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane
SMILESC.C.C.C.CC[C@@H]1CNCC1c1cnc2cnc3[nH]ccc3n12.CC[C@@H]1CNCC1c1cnc2cnc3[nH]ccc3n12.CC[C@@H]1CNCC1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/3C14H17N5.4CH4/c3*1-2-9-5-15-6-10(9)12-7-17-13-8-18-14-11(19(12)13)3-4-16-14;;;;/h3*3-4,7-10,15-16H,2,5-6H2,1H3;4*1H4/t3*9-,10?;;;;/m111..../s1
InChIKeyBQSZBLHUILRCNS-SQQLUUFASA-N
MW830.15 g/mol
LogP8.32
Rot. Bonds6

About tris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane

tris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane (PubChem CID 157432798) has the molecular formula C46H67N15 and a molecular weight of 830.15 g/mol. Its IUPAC name is tris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane.

Molecular Properties

Compound Nametris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane
PubChem CID157432798
Molecular FormulaC46H67N15
Molecular Weight830.15 g/mol
Exact Mass829.57
IUPAC Nametris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane
SMILESC.C.C.C.CC[C@@H]1CNCC1c1cnc2cnc3[nH]ccc3n12.CC[C@@H]1CNCC1c1cnc2cnc3[nH]ccc3n12.CC[C@@H]1CNCC1c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/3C14H17N5.4CH4/c3*1-2-9-5-15-6-10(9)12-7-17-13-8-18-14-11(19(12)13)3-4-16-14;;;;/h3*3-4,7-10,15-16H,2,5-6H2,1H3;4*1H4/t3*9-,10?;;;;/m111..../s1
InChIKeyBQSZBLHUILRCNS-SQQLUUFASA-N
XLogP8.32
TPSA174.03 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms61
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500830.15
LogP ≤ 58.32
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze tris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane with MolForge

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Related Compounds

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8-cyclohexyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine
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8-((3R,4S)-4-ethylpyrrolidin-3-yl)-3H-imidazo(1,2-a)pyrrolo(2,3-e)pyrazine
CID 118036111
8-((3R,4S)-4-ethylpyrrolidin-3-yl)-3h-imidazo[1,2-a]pyrrolo[2,3-e]pyrazine dihydrocloride
CID 141526647
Upadacitinib hemihydrate
CID 133053456
3-Ethyl-4-(3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 76829165
N-methyl-N-[[(2R,3S)-1-methyl-2-(3-methylimidazol-4-yl)piperidin-3-yl]methyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 128981642
[(3S)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58557178
[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]-[(2R)-2-(trifluoromethyl)pyrrolidin-1-yl]methanone
CID 58557208
[(3R)-3-fluoropyrrolidin-1-yl]-[(3R,4R)-4-methyl-3-(1,5,7,11-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58557284
(3,3-difluoropyrrolidin-1-yl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58558031
(4,4-difluoropiperidin-1-yl)-[(3R)-3-(1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidin-1-yl]methanone
CID 58558089

Frequently Asked Questions

What is the IUPAC name of tris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane?
The IUPAC name of tris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane (CID 157432798) is tris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane.
What is the SMILES notation for tris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane?
The canonical SMILES for tris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane is C.C.C.C.CC[C@@H]1CNCC1c1cnc2cnc3[nH]ccc3n12.CC[C@@H]1CNCC1c1cnc2cnc3[nH]ccc3n12.CC[C@@H]1CNCC1c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of tris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane?
The InChIKey is BQSZBLHUILRCNS-SQQLUUFASA-N. The full InChI is InChI=1S/3C14H17N5.4CH4/c3*1-2-9-5-15-6-10(9)12-7-17-13-8-18-14-11(19(12)13)3-4-16-14;;;;/h3*3-4,7-10,15-16H,2,5-6H2,1H3;4*1H4/t3*9-,10?;;;;/m111..../s1.
What are the key properties of tris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane?
tris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane has a molecular weight of 830.15 g/mol, XLogP of 8.32, 6 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tris(12-[(4S)-4-ethylpyrrolidin-3-yl]-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaene);methane is sourced from PubChem (CID 157432798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).