N-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide

C19H21N7O2 — CID 136626228

IUPACN-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCC[C@@H]1C[C@H](NC(=O)c2ocnc2C)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H21N7O2/c1-3-11-6-12(23-19(27)16-10(2)22-9-28-16)7-13(11)18-25-24-15-8-21-17-14(26(15)18)4-5-20-17/h4-5,8-9,11-13,20H,3,6-7H2,1-2H3,(H,23,27)/t11-,12+,13+/m1/s1
InChIKeyPLEAXPMTWJKIIA-AGIUHOORSA-N
MW379.42 g/mol
LogP2.60
Rot. Bonds4

About N-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide

N-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide (PubChem CID 136626228) has the molecular formula C19H21N7O2 and a molecular weight of 379.42 g/mol. Its IUPAC name is N-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide.

Molecular Properties

Compound NameN-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide
PubChem CID136626228
Molecular FormulaC19H21N7O2
Molecular Weight379.42 g/mol
Exact Mass379.18
IUPAC NameN-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide
SMILESCC[C@@H]1C[C@H](NC(=O)c2ocnc2C)C[C@@H]1c1nnc2cnc3[nH]ccc3n12
InChIInChI=1S/C19H21N7O2/c1-3-11-6-12(23-19(27)16-10(2)22-9-28-16)7-13(11)18-25-24-15-8-21-17-14(26(15)18)4-5-20-17/h4-5,8-9,11-13,20H,3,6-7H2,1-2H3,(H,23,27)/t11-,12+,13+/m1/s1
InChIKeyPLEAXPMTWJKIIA-AGIUHOORSA-N
XLogP2.60
TPSA114.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide?
The IUPAC name of N-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide (CID 136626228) is N-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide.
What is the SMILES notation for N-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide?
The canonical SMILES for N-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide is CC[C@@H]1C[C@H](NC(=O)c2ocnc2C)C[C@@H]1c1nnc2cnc3[nH]ccc3n12.
What is the InChIKey of N-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide?
The InChIKey is PLEAXPMTWJKIIA-AGIUHOORSA-N. The full InChI is InChI=1S/C19H21N7O2/c1-3-11-6-12(23-19(27)16-10(2)22-9-28-16)7-13(11)18-25-24-15-8-21-17-14(26(15)18)4-5-20-17/h4-5,8-9,11-13,20H,3,6-7H2,1-2H3,(H,23,27)/t11-,12+,13+/m1/s1.
What are the key properties of N-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide?
N-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide has a molecular weight of 379.42 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,3R,4S)-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]-4-methyl-1,3-oxazole-5-carboxamide is sourced from PubChem (CID 136626228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).