(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

C23H32N4O3 — CID 164690179

IUPAC(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1cnc[nH]c1=O)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C23H32N4O3/c28-21-8-4-7-19-16-10-17(20(27(19)21)9-15-5-2-1-3-6-15)13-26(12-16)23(30)18-11-24-14-25-22(18)29/h11,14-17,19-20H,1-10,12-13H2,(H,24,25,29)/t16-,17+,19+,20+/m1/s1
InChIKeyDECUCJQGTDLPTG-UMGGQSCQSA-N
MW412.53 g/mol
LogP2.58
Rot. Bonds3

About (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one

(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (PubChem CID 164690179) has the molecular formula C23H32N4O3 and a molecular weight of 412.53 g/mol. Its IUPAC name is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.

Molecular Properties

Compound Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
PubChem CID164690179
Molecular FormulaC23H32N4O3
Molecular Weight412.53 g/mol
Exact Mass412.25
IUPAC Name(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one
SMILESO=C(c1cnc[nH]c1=O)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21
InChIInChI=1S/C23H32N4O3/c28-21-8-4-7-19-16-10-17(20(27(19)21)9-15-5-2-1-3-6-15)13-26(12-16)23(30)18-11-24-14-25-22(18)29/h11,14-17,19-20H,1-10,12-13H2,(H,24,25,29)/t16-,17+,19+,20+/m1/s1
InChIKeyDECUCJQGTDLPTG-UMGGQSCQSA-N
XLogP2.58
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one with MolForge

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Related Compounds

5-{[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-4(3H)-pyrimidinone
CID 163316255
5-{[(1R,2S,8S,9S)-8-(cyclohexylmethyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridec-11-yl]carbonyl}-2-methyl-4(3H)-pyrimidinone
CID 163318296
(1R,2S,8S,9S)-11-[(2-methyl-6-oxo-1,6-dihydro-5-pyrimidinyl)carbonyl]-8-propyl-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164689051
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-hydroxy-4-pyrimidinyl)-7,11-diazatricyclo[7.3.1.0~2,7~]tridecan-6-one
CID 164692125
N-[[(1R,2S,8R,9S)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-8-yl]methyl]butanamide
CID 168467500

Frequently Asked Questions

What is the IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The IUPAC name of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one (CID 164690179) is (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one.
What is the SMILES notation for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The canonical SMILES for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is O=C(c1cnc[nH]c1=O)N1C[C@H]2C[C@@H](C1)[C@H](CC1CCCCC1)N1C(=O)CCC[C@@H]21.
What is the InChIKey of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
The InChIKey is DECUCJQGTDLPTG-UMGGQSCQSA-N. The full InChI is InChI=1S/C23H32N4O3/c28-21-8-4-7-19-16-10-17(20(27(19)21)9-15-5-2-1-3-6-15)13-26(12-16)23(30)18-11-24-14-25-22(18)29/h11,14-17,19-20H,1-10,12-13H2,(H,24,25,29)/t16-,17+,19+,20+/m1/s1.
What are the key properties of (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one?
(1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one has a molecular weight of 412.53 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,8S,9S)-8-(cyclohexylmethyl)-11-(6-oxo-1H-pyrimidine-5-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]tridecan-6-one is sourced from PubChem (CID 164690179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).