methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate

C23H30N4O3 — CID 164695839

IUPACmethyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate
SMILESCCC[C@H]1[C@H]2C[C@H](CN(c3nc(C)c(C(=O)OC)cc3C#N)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C23H30N4O3/c1-4-6-19-16-9-17(20-7-5-8-21(28)27(19)20)13-26(12-16)22-15(11-24)10-18(14(2)25-22)23(29)30-3/h10,16-17,19-20H,4-9,12-13H2,1-3H3/t16-,17+,19-,20-/m0/s1
InChIKeyBDUKDIMCTQVPFZ-HNJRGHQBSA-N
MW410.52 g/mol
LogP3.05
Rot. Bonds4

About methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate

methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate (PubChem CID 164695839) has the molecular formula C23H30N4O3 and a molecular weight of 410.52 g/mol. Its IUPAC name is methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate
PubChem CID164695839
Molecular FormulaC23H30N4O3
Molecular Weight410.52 g/mol
Exact Mass410.23
IUPAC Namemethyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate
SMILESCCC[C@H]1[C@H]2C[C@H](CN(c3nc(C)c(C(=O)OC)cc3C#N)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C23H30N4O3/c1-4-6-19-16-9-17(20-7-5-8-21(28)27(19)20)13-26(12-16)22-15(11-24)10-18(14(2)25-22)23(29)30-3/h10,16-17,19-20H,4-9,12-13H2,1-3H3/t16-,17+,19-,20-/m0/s1
InChIKeyBDUKDIMCTQVPFZ-HNJRGHQBSA-N
XLogP3.05
TPSA86.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.52
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate with MolForge

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Related Compounds

N-[[(1R,2S,8R,9S)-11-(3-cyano-6-propan-2-yl-2-pyridinyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169414547
methyl 2-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate
CID 169420339
ethyl 6-(3-aminoazetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 68913702
(1R,2S,8S,9S)-11-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163315532
(1R,2S,8S,9S)-11-(6-aminopyridine-2-carbonyl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164696382
(1R,2S,8S,9S)-11-(1,3-benzoxazol-2-yl)-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 164689966
1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidine-4-carboxylic acid
CID 68918085
propan-2-yl 6-(azetidin-1-yl)-5-cyano-2-methylpyridine-3-carboxylate
CID 141166083
(1R,2S,8S,9S)-11-[2-hydroxy-4-(tetrazol-1-yl)benzoyl]-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
CID 163312845
methyl 5-cyano-6-(3-cyclopropyl-4,5,7,8-tetrahydro-1H-pyrazolo[4,5-d]azepin-6-yl)-2-methylpyridine-3-carboxylate
CID 146038679
2-[1-(3-cyano-5-ethoxycarbonyl-6-methyl-2-pyridinyl)piperidin-3-yl]acetic acid
CID 68913144
4-amino-6-[(1R,2S,8R,9S)-8-[(dimethylamino)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrimidine-5-carbonitrile
CID 169417010

Frequently Asked Questions

What is the IUPAC name of methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate (CID 164695839) is methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate is CCC[C@H]1[C@H]2C[C@H](CN(c3nc(C)c(C(=O)OC)cc3C#N)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate?
The InChIKey is BDUKDIMCTQVPFZ-HNJRGHQBSA-N. The full InChI is InChI=1S/C23H30N4O3/c1-4-6-19-16-9-17(20-7-5-8-21(28)27(19)20)13-26(12-16)22-15(11-24)10-18(14(2)25-22)23(29)30-3/h10,16-17,19-20H,4-9,12-13H2,1-3H3/t16-,17+,19-,20-/m0/s1.
What are the key properties of methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate?
methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate has a molecular weight of 410.52 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-cyano-2-methyl-6-[(1R,2S,8S,9S)-6-oxo-8-propyl-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyridine-3-carboxylate is sourced from PubChem (CID 164695839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).