pyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate

C28H30N8O5 — CID 146416210

IUPACpyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@](C)(/C=C/CNC(=O)OCc1ccccn1)CO3
InChIInChI=1S/C28H30N8O5/c1-4-35-21(12-17(2)34-35)25(38)33-26-32-20-13-18(24(29)37)14-22-23(20)36(26)28(3,16-41-22)9-7-11-31-27(39)40-15-19-8-5-6-10-30-19/h5-10,12-14H,4,11,15-16H2,1-3H3,(H2,29,37)(H,31,39)(H,32,33,38)/b9-7+/t28-/m0/s1
InChIKeyVAIVUYFDBCMWNJ-UQJBAWBLSA-N
MW558.60 g/mol
LogP2.90
Rot. Bonds9

About pyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate

pyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate (PubChem CID 146416210) has the molecular formula C28H30N8O5 and a molecular weight of 558.60 g/mol. Its IUPAC name is pyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate.

Molecular Properties

Compound Namepyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate
PubChem CID146416210
Molecular FormulaC28H30N8O5
Molecular Weight558.60 g/mol
Exact Mass558.23
IUPAC Namepyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@](C)(/C=C/CNC(=O)OCc1ccccn1)CO3
InChIInChI=1S/C28H30N8O5/c1-4-35-21(12-17(2)34-35)25(38)33-26-32-20-13-18(24(29)37)14-22-23(20)36(26)28(3,16-41-22)9-7-11-31-27(39)40-15-19-8-5-6-10-30-19/h5-10,12-14H,4,11,15-16H2,1-3H3,(H2,29,37)(H,31,39)(H,32,33,38)/b9-7+/t28-/m0/s1
InChIKeyVAIVUYFDBCMWNJ-UQJBAWBLSA-N
XLogP2.90
TPSA168.28 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.60
LogP ≤ 52.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of pyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate?
The IUPAC name of pyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate (CID 146416210) is pyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate.
What is the SMILES notation for pyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate?
The canonical SMILES for pyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc3c2n1[C@@](C)(/C=C/CNC(=O)OCc1ccccn1)CO3.
What is the InChIKey of pyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate?
The InChIKey is VAIVUYFDBCMWNJ-UQJBAWBLSA-N. The full InChI is InChI=1S/C28H30N8O5/c1-4-35-21(12-17(2)34-35)25(38)33-26-32-20-13-18(24(29)37)14-22-23(20)36(26)28(3,16-41-22)9-7-11-31-27(39)40-15-19-8-5-6-10-30-19/h5-10,12-14H,4,11,15-16H2,1-3H3,(H2,29,37)(H,31,39)(H,32,33,38)/b9-7+/t28-/m0/s1.
What are the key properties of pyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate?
pyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate has a molecular weight of 558.60 g/mol, XLogP of 2.90, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-2-ylmethyl N-[(E)-3-[(11S)-6-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-11-methyl-9-oxa-1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),5,7-tetraen-11-yl]prop-2-enyl]carbamate is sourced from PubChem (CID 146416210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).