N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride

C22H31Cl2N5O2 — CID 171325197

IUPACN-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCc1n[nH]c2c1CCCC2)NC[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21
InChIInChI=1S/C22H29N5O2.2ClH/c28-21(9-8-18-16-4-1-2-5-17(16)25-26-18)24-13-20-15-10-14(11-23-12-15)19-6-3-7-22(29)27(19)20;;/h3,6-7,14-15,20,23H,1-2,4-5,8-13H2,(H,24,28)(H,25,26);2*1H/t14-,15+,20+;;/m1../s1
InChIKeyCYDYCSFLUIIEBJ-DKJGWJINSA-N
MW468.43 g/mol
LogP2.29
Rot. Bonds5

About N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride

N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride (PubChem CID 171325197) has the molecular formula C22H31Cl2N5O2 and a molecular weight of 468.43 g/mol. Its IUPAC name is N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride.

Molecular Properties

Compound NameN-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride
PubChem CID171325197
Molecular FormulaC22H31Cl2N5O2
Molecular Weight468.43 g/mol
Exact Mass467.19
IUPAC NameN-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride
SMILESCl.Cl.O=C(CCc1n[nH]c2c1CCCC2)NC[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21
InChIInChI=1S/C22H29N5O2.2ClH/c28-21(9-8-18-16-4-1-2-5-17(16)25-26-18)24-13-20-15-10-14(11-23-12-15)19-6-3-7-22(29)27(19)20;;/h3,6-7,14-15,20,23H,1-2,4-5,8-13H2,(H,24,28)(H,25,26);2*1H/t14-,15+,20+;;/m1../s1
InChIKeyCYDYCSFLUIIEBJ-DKJGWJINSA-N
XLogP2.29
TPSA91.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.43
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride with MolForge

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Related Compounds

3-(2-methyl-1,3-thiazol-4-yl)-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]propanamide;hydrochloride
CID 171710319
2-(1,3-benzodioxol-5-yl)-N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]acetamide;hydrochloride
CID 171709681
N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-2-pyrazol-1-ylbenzamide;hydrochloride
CID 171711922
N-(2-phenylsulfanylethyl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 74240719
N-(2,3-dihydro-1H-inden-1-yl)-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 131942976
N-[(4-oxo-3H-quinazolin-2-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 136663690
N-[2-[(3-methyl-2-pyridinyl)amino]ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 131925742
N-[(4-cyclohexyl-1,2,4-triazol-3-yl)methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 50977335
N-[2-(2-fluorophenoxy)ethyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 74249074
(1R,8R,9S)-N-[(6-methoxy-3-pyridinyl)methyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171711480
(1R,8R,9S)-N-(2,3-dihydro-1-benzofuran-5-ylmethyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-8-carboxamide;hydrochloride
CID 171707436
N-[(3R)-1-(3-methylphenyl)-5-oxopyrrolidin-3-yl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide
CID 125164849

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride?
The IUPAC name of N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride (CID 171325197) is N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride.
What is the SMILES notation for N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride?
The canonical SMILES for N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride is Cl.Cl.O=C(CCc1n[nH]c2c1CCCC2)NC[C@H]1[C@@H]2CNC[C@@H](C2)c2cccc(=O)n21.
What is the InChIKey of N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride?
The InChIKey is CYDYCSFLUIIEBJ-DKJGWJINSA-N. The full InChI is InChI=1S/C22H29N5O2.2ClH/c28-21(9-8-18-16-4-1-2-5-17(16)25-26-18)24-13-20-15-10-14(11-23-12-15)19-6-3-7-22(29)27(19)20;;/h3,6-7,14-15,20,23H,1-2,4-5,8-13H2,(H,24,28)(H,25,26);2*1H/t14-,15+,20+;;/m1../s1.
What are the key properties of N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride?
N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride has a molecular weight of 468.43 g/mol, XLogP of 2.29, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,8R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-8-yl]methyl]-3-(4,5,6,7-tetrahydro-1H-indazol-3-yl)propanamide;dihydrochloride is sourced from PubChem (CID 171325197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).