tert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate

C46H60N10O6S2 — CID 159229025

IUPACtert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate
SMILESCSc1ncc2c(n1)-c1c(c(C(N)=O)cn1C1CCC(NC(=O)OC(C)(C)C)CC1)CC2.CSc1ncc2ccc3c(C(N)=O)cn(C4CCC(NC(=O)OC(C)(C)C)CC4)c3c2n1
InChIInChI=1S/C23H31N5O3S.C23H29N5O3S/c2*1-23(2,3)31-22(30)26-14-6-8-15(9-7-14)28-12-17(20(24)29)16-10-5-13-11-25-21(32-4)27-18(13)19(16)28/h11-12,14-15H,5-10H2,1-4H3,(H2,24,29)(H,26,30);5,10-12,14-15H,6-9H2,1-4H3,(H2,24,29)(H,26,30)
InChIKeyKSQRMAKLWQMAPJ-UHFFFAOYSA-N
MW913.18 g/mol
LogP8.29
Rot. Bonds8

About tert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate

tert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate (PubChem CID 159229025) has the molecular formula C46H60N10O6S2 and a molecular weight of 913.18 g/mol. Its IUPAC name is tert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate
PubChem CID159229025
Molecular FormulaC46H60N10O6S2
Molecular Weight913.18 g/mol
Exact Mass912.41
IUPAC Nametert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate
SMILESCSc1ncc2c(n1)-c1c(c(C(N)=O)cn1C1CCC(NC(=O)OC(C)(C)C)CC1)CC2.CSc1ncc2ccc3c(C(N)=O)cn(C4CCC(NC(=O)OC(C)(C)C)CC4)c3c2n1
InChIInChI=1S/C23H31N5O3S.C23H29N5O3S/c2*1-23(2,3)31-22(30)26-14-6-8-15(9-7-14)28-12-17(20(24)29)16-10-5-13-11-25-21(32-4)27-18(13)19(16)28/h11-12,14-15H,5-10H2,1-4H3,(H2,24,29)(H,26,30);5,10-12,14-15H,6-9H2,1-4H3,(H2,24,29)(H,26,30)
InChIKeyKSQRMAKLWQMAPJ-UHFFFAOYSA-N
XLogP8.29
TPSA224.26 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.18
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Analyze tert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate with MolForge

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Related Compounds

1-tert-butyl-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
CID 141335515
2-[4-[(3-carbamoyl-8-methylsulfanylpyrazolo[4,5-h]quinazolin-1-yl)methyl]piperidin-1-yl]ethylcarbamic acid
CID 67975503
tert-butyl N-[(3S)-1-(2-methylsulfanylpyrimidin-4-yl)piperidin-3-yl]carbamate
CID 86329125
1-(2-chloroethyl)-8-methylsulfanyl-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 57388810
tert-butyl N-[4-[4-(methoxymethylidene)piperidin-1-yl]cyclohexyl]carbamate
CID 178015378
tert-butyl N-[4-(4-aminopyrazol-1-yl)cyclohexyl]carbamate;ethane
CID 144695482
2-(cyclopentylamino)-9-(2,2,2-trifluoroethyl)-5,6-dihydropyrrolo[3,2-h]quinazoline-7-carboxamide
CID 52943453
tert-butyl N-[1-(8-methyl-2-methylsulfanyl-7-oxopyrido[2,3-d]pyrimidin-6-yl)piperidin-3-yl]carbamate
CID 169232596
1-tert-butyl-8-methylsulfanylpyrazolo[4,5-h]quinazoline-3-carboxylate
CID 140589299
tert-butyl N-[4-[[5-carbamoyl-3-fluoro-6-(methylamino)-2-pyridinyl]amino]cyclohexyl]carbamate
CID 123685287
tert-butyl N-(1-quinoxalin-2-ylpiperidin-4-yl)carbamate
CID 71632141
2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]quinazoline-7-carboxylic acid
CID 58082225

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate (CID 159229025) is tert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate is CSc1ncc2c(n1)-c1c(c(C(N)=O)cn1C1CCC(NC(=O)OC(C)(C)C)CC1)CC2.CSc1ncc2ccc3c(C(N)=O)cn(C4CCC(NC(=O)OC(C)(C)C)CC4)c3c2n1.
What is the InChIKey of tert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate?
The InChIKey is KSQRMAKLWQMAPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N5O3S.C23H29N5O3S/c2*1-23(2,3)31-22(30)26-14-6-8-15(9-7-14)28-12-17(20(24)29)16-10-5-13-11-25-21(32-4)27-18(13)19(16)28/h11-12,14-15H,5-10H2,1-4H3,(H2,24,29)(H,26,30);5,10-12,14-15H,6-9H2,1-4H3,(H2,24,29)(H,26,30).
What are the key properties of tert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate?
tert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate has a molecular weight of 913.18 g/mol, XLogP of 8.29, 8 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(7-carbamoyl-2-methylsulfanyl-5,6-dihydropyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate;tert-butyl N-[4-(7-carbamoyl-2-methylsulfanylpyrrolo[3,2-h]quinazolin-9-yl)cyclohexyl]carbamate is sourced from PubChem (CID 159229025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).