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

C23H31N5O2 — CID 169414547

IUPACN-[[(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
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(c3nc(C(C)C)ccc3C#N)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C23H31N5O2/c1-14(2)19-8-7-16(10-24)23(26-19)27-12-17-9-18(13-27)21(11-25-15(3)29)28-20(17)5-4-6-22(28)30/h7-8,14,17-18,20-21H,4-6,9,11-13H2,1-3H3,(H,25,29)/t17-,18+,20+,21+/m1/s1
InChIKeyKTHZHAXDWOZIGR-ZFMNYDKASA-N
MW409.53 g/mol
LogP2.42
Rot. Bonds4

About 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

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 (PubChem CID 169414547) has the molecular formula C23H31N5O2 and a molecular weight of 409.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID169414547
Molecular FormulaC23H31N5O2
Molecular Weight409.53 g/mol
Exact Mass409.25
IUPAC NameN-[[(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
SMILESCC(=O)NC[C@H]1[C@H]2C[C@H](CN(c3nc(C(C)C)ccc3C#N)C2)[C@@H]2CCCC(=O)N21
InChIInChI=1S/C23H31N5O2/c1-14(2)19-8-7-16(10-24)23(26-19)27-12-17-9-18(13-27)21(11-25-15(3)29)28-20(17)5-4-6-22(28)30/h7-8,14,17-18,20-21H,4-6,9,11-13H2,1-3H3,(H,25,29)/t17-,18+,20+,21+/m1/s1
InChIKeyKTHZHAXDWOZIGR-ZFMNYDKASA-N
XLogP2.42
TPSA89.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
6-[(1R,2S,8R,9S)-8-(acetamidomethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-11-yl]pyrazine-2-carboxamide
CID 169417722
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
N-[[(1R,2S,8R,9S)-11-[4-(aminomethyl)benzoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169420034
N-[[(1R,2S,8R,9S)-11-(9-methylpurin-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169413181
N-[[(1R,2S,8R,9S)-11-(3-hydroxypyridine-2-carbonyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169421320
formic acid;N-[[(1R,2S,8R,9S)-11-[2-(5-methylpyrazol-1-yl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171707502
formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(3-phenylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171329859
formic acid;N-[[(1R,2S,8R,9S)-11-[3-(2-methylpyrazol-3-yl)propanoyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171339685
N-[[(1R,2S,8R,9S)-6-oxo-11-([1,2,4]triazolo[1,5-a]pyridin-7-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169422365
formic acid;N-[[(1R,2S,8R,9S)-6-oxo-11-(4-phenyl-1H-imidazole-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 171338962
N-[[(1R,2S,8R,9S)-11-[(5-chloro-3-methyl-1H-indol-2-yl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]acetamide
CID 169419720

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC[C@H]1[C@H]2C[C@H](CN(c3nc(C(C)C)ccc3C#N)C2)[C@@H]2CCCC(=O)N21.
What is the InChIKey of 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?
The InChIKey is KTHZHAXDWOZIGR-ZFMNYDKASA-N. The full InChI is InChI=1S/C23H31N5O2/c1-14(2)19-8-7-16(10-24)23(26-19)27-12-17-9-18(13-27)21(11-25-15(3)29)28-20(17)5-4-6-22(28)30/h7-8,14,17-18,20-21H,4-6,9,11-13H2,1-3H3,(H,25,29)/t17-,18+,20+,21+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 409.53 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169414547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).