(2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide

C25H28N6O2 — CID 122197586

IUPAC(2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide
SMILESC[C@@H]1CCCC[C@@H]1n1c(-c2ccc(C[C@@H](C#N)C(=O)N(C)C)o2)nc2cnc3[nH]ccc3c21
InChIInChI=1S/C25H28N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-11,14-16,20H,4-7,12H2,1-3H3,(H,27,28)/t15-,16+,20+/m1/s1
InChIKeyAMJNKQADUVRGCR-GUXCAODWSA-N
MW444.54 g/mol
LogP4.69
Rot. Bonds5

About (2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide

(2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide (PubChem CID 122197586) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is (2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide
PubChem CID122197586
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name(2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide
SMILESC[C@@H]1CCCC[C@@H]1n1c(-c2ccc(C[C@@H](C#N)C(=O)N(C)C)o2)nc2cnc3[nH]ccc3c21
InChIInChI=1S/C25H28N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-11,14-16,20H,4-7,12H2,1-3H3,(H,27,28)/t15-,16+,20+/m1/s1
InChIKeyAMJNKQADUVRGCR-GUXCAODWSA-N
XLogP4.69
TPSA103.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide?
The IUPAC name of (2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide (CID 122197586) is (2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide?
The canonical SMILES for (2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide is C[C@@H]1CCCC[C@@H]1n1c(-c2ccc(C[C@@H](C#N)C(=O)N(C)C)o2)nc2cnc3[nH]ccc3c21.
What is the InChIKey of (2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide?
The InChIKey is AMJNKQADUVRGCR-GUXCAODWSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-15-6-4-5-7-20(15)31-22-18-10-11-27-23(18)28-14-19(22)29-24(31)21-9-8-17(33-21)12-16(13-26)25(32)30(2)3/h8-11,14-16,20H,4-7,12H2,1-3H3,(H,27,28)/t15-,16+,20+/m1/s1.
What are the key properties of (2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide?
(2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide has a molecular weight of 444.54 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-cyano-N,N-dimethyl-3-[5-[3-[(1S,2R)-2-methylcyclohexyl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]furan-2-yl]propanamide is sourced from PubChem (CID 122197586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).