(2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid

C20H26N6O2 — CID 140566229

IUPAC(2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H]1CNC1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C20H26N6O2/c27-20(28)25-9-1-2-15(25)10-22-13-3-5-14(6-4-13)26-12-24-17-11-23-19-16(18(17)26)7-8-21-19/h7-8,11-15,22H,1-6,9-10H2,(H,21,23)(H,27,28)/t13?,14?,15-/m1/s1
InChIKeyIONUWQTXZNLUJH-YMAMQOFZSA-N
MW382.47 g/mol
LogP3.13
Rot. Bonds4

About (2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid

(2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid (PubChem CID 140566229) has the molecular formula C20H26N6O2 and a molecular weight of 382.47 g/mol. Its IUPAC name is (2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid
PubChem CID140566229
Molecular FormulaC20H26N6O2
Molecular Weight382.47 g/mol
Exact Mass382.21
IUPAC Name(2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid
SMILESO=C(O)N1CCC[C@@H]1CNC1CCC(n2cnc3cnc4[nH]ccc4c32)CC1
InChIInChI=1S/C20H26N6O2/c27-20(28)25-9-1-2-15(25)10-22-13-3-5-14(6-4-13)26-12-24-17-11-23-19-16(18(17)26)7-8-21-19/h7-8,11-15,22H,1-6,9-10H2,(H,21,23)(H,27,28)/t13?,14?,15-/m1/s1
InChIKeyIONUWQTXZNLUJH-YMAMQOFZSA-N
XLogP3.13
TPSA99.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.47
LogP ≤ 53.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid with MolForge

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Related Compounds

N-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]pyridine-4-carboxamide
CID 58394882
N-propan-2-yl-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexane-1-carboxamide
CID 58395435
N-(pyridin-3-ylmethyl)-4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-amine
CID 58394895
N,N-dimethyl-2-[3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidin-1-yl]acetamide
CID 67352630
tert-butyl (2S)-2-[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carbonyl]pyrrolidine-1-carboxylate
CID 53341543
3-(1-cyclopropylsulfonylpiperidin-4-yl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395032
cis-(1R,3S)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexan-1-ol
CID 91665635
N-(2-methoxyethyl)-3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentan-1-amine
CID 67353139
tert-butyl 4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)piperidine-1-carboxylate;3-piperidin-4-yl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 67346251
3-[1-(oxetan-3-yl)piperidin-3-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58395098
3-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394819
3-[1-(pyrimidin-5-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaene
CID 58394751

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of (2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid (CID 140566229) is (2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid is O=C(O)N1CCC[C@@H]1CNC1CCC(n2cnc3cnc4[nH]ccc4c32)CC1.
What is the InChIKey of (2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid?
The InChIKey is IONUWQTXZNLUJH-YMAMQOFZSA-N. The full InChI is InChI=1S/C20H26N6O2/c27-20(28)25-9-1-2-15(25)10-22-13-3-5-14(6-4-13)26-12-24-17-11-23-19-16(18(17)26)7-8-21-19/h7-8,11-15,22H,1-6,9-10H2,(H,21,23)(H,27,28)/t13?,14?,15-/m1/s1.
What are the key properties of (2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid?
(2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid has a molecular weight of 382.47 g/mol, XLogP of 3.13, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[[4-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclohexyl]amino]methyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 140566229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).