6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

C20H21N7O2 — CID 99877356

IUPAC6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCCn1c(C(=O)N2CC[C@H](n3ccnn3)C2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C20H21N7O2/c1-2-8-25-16(20(29)24-10-6-14(13-24)27-11-7-21-23-27)12-15-18(25)22-17-5-3-4-9-26(17)19(15)28/h3-5,7,9,11-12,14H,2,6,8,10,13H2,1H3/t14-/m0/s1
InChIKeyYINUZAKSNHMIHN-AWEZNQCLSA-N
MW391.44 g/mol
LogP1.74
Rot. Bonds4

About 6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one

6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (PubChem CID 99877356) has the molecular formula C20H21N7O2 and a molecular weight of 391.44 g/mol. Its IUPAC name is 6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
PubChem CID99877356
Molecular FormulaC20H21N7O2
Molecular Weight391.44 g/mol
Exact Mass391.18
IUPAC Name6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
SMILESCCCn1c(C(=O)N2CC[C@H](n3ccnn3)C2)cc2c(=O)n3ccccc3nc21
InChIInChI=1S/C20H21N7O2/c1-2-8-25-16(20(29)24-10-6-14(13-24)27-11-7-21-23-27)12-15-18(25)22-17-5-3-4-9-26(17)19(15)28/h3-5,7,9,11-12,14H,2,6,8,10,13H2,1H3/t14-/m0/s1
InChIKeyYINUZAKSNHMIHN-AWEZNQCLSA-N
XLogP1.74
TPSA90.32 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.44
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one with MolForge

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Related Compounds

6-butyl-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 90586930
1,3-dimethyl-7-propyl-6-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]pyrrolo[2,3-d]pyrimidine-2,4-dione
CID 99877353
5-[3-(benzenesulfonyl)pyrrolidine-1-carbonyl]-6-butyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 90586682
6-(2-methoxyethyl)-5-[4-(triazol-2-yl)piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 121164907
5-(3,5-dimethylpiperidine-1-carbonyl)-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 4908777
6-butyl-5-[4-[4-(2-fluorophenoxy)piperidin-1-yl]piperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 90616834
6-(2-methoxyethyl)-5-(3-methylsulfonylpyrrolidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 90586929
6-butyl-5-[4-(4-methoxyphenyl)sulfonylpiperidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 121140743
5-[(3R,5S)-3,5-dimethylpiperidine-1-carbonyl]-6-methyl-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 7030377
6-methyl-5-(3-methylpiperidine-1-carbonyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 3504883
5-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]-6-(3-methoxypropyl)-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 7622522
6-benzyl-5-[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one
CID 7623123

Frequently Asked Questions

What is the IUPAC name of 6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The IUPAC name of 6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one (CID 99877356) is 6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one.
What is the SMILES notation for 6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The canonical SMILES for 6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is CCCn1c(C(=O)N2CC[C@H](n3ccnn3)C2)cc2c(=O)n3ccccc3nc21.
What is the InChIKey of 6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
The InChIKey is YINUZAKSNHMIHN-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H21N7O2/c1-2-8-25-16(20(29)24-10-6-14(13-24)27-11-7-21-23-27)12-15-18(25)22-17-5-3-4-9-26(17)19(15)28/h3-5,7,9,11-12,14H,2,6,8,10,13H2,1H3/t14-/m0/s1.
What are the key properties of 6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one?
6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one has a molecular weight of 391.44 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-propyl-5-[(3S)-3-(triazol-1-yl)pyrrolidine-1-carbonyl]-1,6,8-triazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaen-2-one is sourced from PubChem (CID 99877356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).