1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea

C19H27N7O2 — CID 150793312

IUPAC1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea
SMILESC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1N1CC[C@@H](NC(=O)NC(C)(C)C)C1
InChIInChI=1S/C19H27N7O2/c1-11(27)17-23-14-9-21-16-13(5-7-20-16)15(14)26(17)25-8-6-12(10-25)22-18(28)24-19(2,3)4/h5,7,9,11-12,27H,6,8,10H2,1-4H3,(H,20,21)(H2,22,24,28)/t11-,12-/m1/s1
InChIKeyKEHQAXULDBJYTA-VXGBXAGGSA-N
MW385.47 g/mol
LogP1.77
Rot. Bonds3

About 1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea

1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea (PubChem CID 150793312) has the molecular formula C19H27N7O2 and a molecular weight of 385.47 g/mol. Its IUPAC name is 1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea
PubChem CID150793312
Molecular FormulaC19H27N7O2
Molecular Weight385.47 g/mol
Exact Mass385.22
IUPAC Name1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea
SMILESC[C@@H](O)c1nc2cnc3[nH]ccc3c2n1N1CC[C@@H](NC(=O)NC(C)(C)C)C1
InChIInChI=1S/C19H27N7O2/c1-11(27)17-23-14-9-21-16-13(5-7-20-16)15(14)26(17)25-8-6-12(10-25)22-18(28)24-19(2,3)4/h5,7,9,11-12,27H,6,8,10H2,1-4H3,(H,20,21)(H2,22,24,28)/t11-,12-/m1/s1
InChIKeyKEHQAXULDBJYTA-VXGBXAGGSA-N
XLogP1.77
TPSA111.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 51.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea with MolForge

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Related Compounds

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CID 71212579
(1R)-1-[3-[(2S)-2-aminocyclopentyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229984
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CID 71229526
3-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]piperidin-1-yl]propanenitrile
CID 58395554
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CID 174210857
(1R)-1-[3-(4-imidazol-1-ylcyclohexyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethanol
CID 71229527
1-[3-[4-(cyanomethyl)piperidin-1-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]ethyl 5-nitrooxypentanoate
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[(1S,3S)-3-(4-methyl-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl)cyclopentyl]carbamic acid
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2-[4-[4-(1-hydroxyethyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]cyclohexyl]oxyacetonitrile
CID 76775710
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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea?
The IUPAC name of 1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea (CID 150793312) is 1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea?
The canonical SMILES for 1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea is C[C@@H](O)c1nc2cnc3[nH]ccc3c2n1N1CC[C@@H](NC(=O)NC(C)(C)C)C1.
What is the InChIKey of 1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea?
The InChIKey is KEHQAXULDBJYTA-VXGBXAGGSA-N. The full InChI is InChI=1S/C19H27N7O2/c1-11(27)17-23-14-9-21-16-13(5-7-20-16)15(14)26(17)25-8-6-12(10-25)22-18(28)24-19(2,3)4/h5,7,9,11-12,27H,6,8,10H2,1-4H3,(H,20,21)(H2,22,24,28)/t11-,12-/m1/s1.
What are the key properties of 1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea?
1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea has a molecular weight of 385.47 g/mol, XLogP of 1.77, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(3R)-1-[4-[(1R)-1-hydroxyethyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-3-yl]pyrrolidin-3-yl]urea is sourced from PubChem (CID 150793312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).