benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate

C24H29N5O4 — CID 66547255

IUPACbenzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate
SMILESCC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(NC(=O)OCc4ccccc4)cc23)CC[C@]1(C)O
InChIInChI=1S/C24H29N5O4/c1-23(2)19(9-10-24(23,3)32)28-20-17(21(25)30)12-26-29-13-16(11-18(20)29)27-22(31)33-14-15-7-5-4-6-8-15/h4-8,11-13,19,28,32H,9-10,14H2,1-3H3,(H2,25,30)(H,27,31)/t19-,24+/m1/s1
InChIKeyWWAIBJWCVXEMTB-DVECYGJZSA-N
MW451.53 g/mol
LogP3.53
Rot. Bonds6

About benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate

benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate (PubChem CID 66547255) has the molecular formula C24H29N5O4 and a molecular weight of 451.53 g/mol. Its IUPAC name is benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate
PubChem CID66547255
Molecular FormulaC24H29N5O4
Molecular Weight451.53 g/mol
Exact Mass451.22
IUPAC Namebenzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate
SMILESCC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(NC(=O)OCc4ccccc4)cc23)CC[C@]1(C)O
InChIInChI=1S/C24H29N5O4/c1-23(2)19(9-10-24(23,3)32)28-20-17(21(25)30)12-26-29-13-16(11-18(20)29)27-22(31)33-14-15-7-5-4-6-8-15/h4-8,11-13,19,28,32H,9-10,14H2,1-3H3,(H2,25,30)(H,27,31)/t19-,24+/m1/s1
InChIKeyWWAIBJWCVXEMTB-DVECYGJZSA-N
XLogP3.53
TPSA130.98 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate with MolForge

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Related Compounds

ethyl N-[3-[(3-carbamoyl-6-phenylpyrrolo[1,2-b]pyridazin-4-yl)amino]-1,2,2-trimethylcyclopentyl]carbamate
CID 77137119
6-(2-methylpropanoylamino)-4-[(2,2,3-trimethylcyclopentyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 123593259
4-[[(1R,2S)-2-(hydroxymethyl)-2-methylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 118723923
6-bromo-4-[(2-hydroxy-2-methylcyclopentyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 77468213
benzyl (4S)-4-amino-3,3-dimethylpyrrolidine-1-carboxylate;benzyl (4S)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3,3-dimethylpyrrolidine-1-carboxylate;6-bromo-4-chloropyrrolo[1,2-b]pyridazine-3-carboxamide
CID 158993858
6-[(4-chlorobenzoyl)amino]-4-[(2,2,3-trimethylcyclopentyl)amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 123371359
4-[[(1R,2S)-2-hydroxy-2-methylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
CID 118723921
[(1S,3R)-3-[[3-carbamoyl-6-(5-methylsulfinyl-1,3,4-thiadiazol-2-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-1,2,2-trimethylcyclopentyl] carbamate
CID 122472785
ethyl 3-carbamoyl-4-[[(1R,3R)-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazine-6-carboxylate
CID 122500178
benzyl N-indolizin-2-ylcarbamate
CID 141330018
4-[(2,3-dimethylcyclopentyl)amino]-6-phenylpyrrolo[1,2-b]pyridazine-3-carboxamide
CID 123839186
benzyl N-(1-methylindazol-5-yl)carbamate
CID 69411375

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The IUPAC name of benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate (CID 66547255) is benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate.
What is the SMILES notation for benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The canonical SMILES for benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate is CC1(C)[C@H](Nc2c(C(N)=O)cnn3cc(NC(=O)OCc4ccccc4)cc23)CC[C@]1(C)O.
What is the InChIKey of benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate?
The InChIKey is WWAIBJWCVXEMTB-DVECYGJZSA-N. The full InChI is InChI=1S/C24H29N5O4/c1-23(2)19(9-10-24(23,3)32)28-20-17(21(25)30)12-26-29-13-16(11-18(20)29)27-22(31)33-14-15-7-5-4-6-8-15/h4-8,11-13,19,28,32H,9-10,14H2,1-3H3,(H2,25,30)(H,27,31)/t19-,24+/m1/s1.
What are the key properties of benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate?
benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate has a molecular weight of 451.53 g/mol, XLogP of 3.53, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-carbamoyl-4-[[(1R,3S)-3-hydroxy-2,2,3-trimethylcyclopentyl]amino]pyrrolo[1,2-b]pyridazin-6-yl]carbamate is sourced from PubChem (CID 66547255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).