formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide

C21H33N5O5 — CID 171708028

IUPACformic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide
SMILESCOCCC(=O)NC[C@H]1[C@H]2C[C@H](CN(Cc3ccn[nH]3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C20H31N5O3.CH2O2/c1-28-8-6-19(26)21-10-18-15-9-14(17-3-2-4-20(27)25(17)18)11-24(12-15)13-16-5-7-22-23-16;2-1-3/h5,7,14-15,17-18H,2-4,6,8-13H2,1H3,(H,21,26)(H,22,23);1H,(H,2,3)/t14-,15+,17+,18+;/m1./s1
InChIKeyPKGUFVPMBNQMOD-HSHNCMGUSA-N
MW435.53 g/mol
LogP0.46
Rot. Bonds7

About formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide

formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide (PubChem CID 171708028) has the molecular formula C21H33N5O5 and a molecular weight of 435.53 g/mol. Its IUPAC name is formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide.

Molecular Properties

Compound Nameformic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide
PubChem CID171708028
Molecular FormulaC21H33N5O5
Molecular Weight435.53 g/mol
Exact Mass435.25
IUPAC Nameformic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide
SMILESCOCCC(=O)NC[C@H]1[C@H]2C[C@H](CN(Cc3ccn[nH]3)C2)[C@@H]2CCCC(=O)N21.O=CO
InChIInChI=1S/C20H31N5O3.CH2O2/c1-28-8-6-19(26)21-10-18-15-9-14(17-3-2-4-20(27)25(17)18)11-24(12-15)13-16-5-7-22-23-16;2-1-3/h5,7,14-15,17-18H,2-4,6,8-13H2,1H3,(H,21,26)(H,22,23);1H,(H,2,3)/t14-,15+,17+,18+;/m1./s1
InChIKeyPKGUFVPMBNQMOD-HSHNCMGUSA-N
XLogP0.46
TPSA127.86 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 50.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide?
The IUPAC name of formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide (CID 171708028) is formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide.
What is the SMILES notation for formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide?
The canonical SMILES for formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide is COCCC(=O)NC[C@H]1[C@H]2C[C@H](CN(Cc3ccn[nH]3)C2)[C@@H]2CCCC(=O)N21.O=CO.
What is the InChIKey of formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide?
The InChIKey is PKGUFVPMBNQMOD-HSHNCMGUSA-N. The full InChI is InChI=1S/C20H31N5O3.CH2O2/c1-28-8-6-19(26)21-10-18-15-9-14(17-3-2-4-20(27)25(17)18)11-24(12-15)13-16-5-7-22-23-16;2-1-3/h5,7,14-15,17-18H,2-4,6,8-13H2,1H3,(H,21,26)(H,22,23);1H,(H,2,3)/t14-,15+,17+,18+;/m1./s1.
What are the key properties of formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide?
formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide has a molecular weight of 435.53 g/mol, XLogP of 0.46, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;3-methoxy-N-[[(1R,2S,8R,9S)-6-oxo-11-(1H-pyrazol-5-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]propanamide is sourced from PubChem (CID 171708028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).