benzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine

C37H40N10O4S — CID 157347733

IUPACbenzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine
SMILESCC(C)(C)c1ccc(S(=O)(=O)n2ccc3nc(CN)cnc32)cc1.O=C(OCc1ccccc1)N1CCC(c2nnc3cnc4[nH]ccc4n23)CC1
InChIInChI=1S/C20H20N6O2.C17H20N4O2S/c27-20(28-13-14-4-2-1-3-5-14)25-10-7-15(8-11-25)19-24-23-17-12-22-18-16(26(17)19)6-9-21-18;1-17(2,3)12-4-6-14(7-5-12)24(22,23)21-9-8-15-16(21)19-11-13(10-18)20-15/h1-6,9,12,15,21H,7-8,10-11,13H2;4-9,11H,10,18H2,1-3H3
InChIKeyBHECDDGEJTVAIE-UHFFFAOYSA-N
MW720.86 g/mol
LogP5.55
Rot. Bonds6

About benzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine

benzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine (PubChem CID 157347733) has the molecular formula C37H40N10O4S and a molecular weight of 720.86 g/mol. Its IUPAC name is benzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine.

Molecular Properties

Compound Namebenzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine
PubChem CID157347733
Molecular FormulaC37H40N10O4S
Molecular Weight720.86 g/mol
Exact Mass720.30
IUPAC Namebenzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine
SMILESCC(C)(C)c1ccc(S(=O)(=O)n2ccc3nc(CN)cnc32)cc1.O=C(OCc1ccccc1)N1CCC(c2nnc3cnc4[nH]ccc4n23)CC1
InChIInChI=1S/C20H20N6O2.C17H20N4O2S/c27-20(28-13-14-4-2-1-3-5-14)25-10-7-15(8-11-25)19-24-23-17-12-22-18-16(26(17)19)6-9-21-18;1-17(2,3)12-4-6-14(7-5-12)24(22,23)21-9-8-15-16(21)19-11-13(10-18)20-15/h1-6,9,12,15,21H,7-8,10-11,13H2;4-9,11H,10,18H2,1-3H3
InChIKeyBHECDDGEJTVAIE-UHFFFAOYSA-N
XLogP5.55
TPSA179.28 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.86
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze benzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine with MolForge

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Related Compounds

Benzyl (3S,4R)-3-ethyl-4-(3-tosyl-3H-imidazo(1,2-A)pyrrolo(2,3-E)pyrazin-8-YL)pyrrolidine-1-carboxylate
CID 58557844
benzyl N-[2-[12-(1-acetylpiperidin-4-yl)-10-(benzenesulfonyl)-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate
CID 67325857
benzyl N-[2-[10-(benzenesulfonyl)-3-[1-(pyridin-3-ylmethyl)piperidin-4-yl]-3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,4,6,8,11-pentaen-4-yl]-2,2-difluoroethyl]carbamate
CID 67345479
3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3S,4R)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide;(3R,4S)-3-ethyl-4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)-N-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 162033933
benzyl (2R,5R)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyltriazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
CID 162491529
benzyl (2S,5S)-5-[[4-[1-(benzenesulfonyl)-6-(3-methyltriazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-2-methylpiperidine-1-carboxylate
CID 162491543
16-(Benzenesulfonyl)-15-(3-fluoro-1-methylpyrazol-4-yl)-21-methyl-7-oxa-1,5,16,18,21-pentazahexacyclo[12.8.2.12,4.19,13.017,24.020,23]hexacosa-9(25),10,12,14,17,19,23-heptaene-6,22-dione
CID 176375599
benzyl 4-methyl-3-(3-tosyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)piperidine-1-carboxylate
CID 58010113
benzyl N-[2-[8-[(3-tert-butyl-1,2-thiazol-5-yl)methyl]-3-(1-methylpyrazol-4-yl)imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
CID 58879982
benzyl N-[2-[3-(1-methylpyrazol-4-yl)-8-[(3-propan-2-yl-1,2-thiazol-5-yl)methyl]imidazo[1,2-a]pyrazin-6-yl]ethyl]carbamate
CID 58879987
Benzyl 3-ethyl-4-[5-(4-methylphenyl)sulfonyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl]pyrrolidine-1-carboxylate
CID 67999303
benzyl (3R,4S)-3-ethyl-4-(3-tosyl-3H-imidazo[1,2-a]pyrrolo[2,3-e]pyrazin-8-yl)pyrrolidine-1-carboxylate
CID 67999305

Frequently Asked Questions

What is the IUPAC name of benzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine?
The IUPAC name of benzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine (CID 157347733) is benzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine.
What is the SMILES notation for benzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine?
The canonical SMILES for benzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine is CC(C)(C)c1ccc(S(=O)(=O)n2ccc3nc(CN)cnc32)cc1.O=C(OCc1ccccc1)N1CCC(c2nnc3cnc4[nH]ccc4n23)CC1.
What is the InChIKey of benzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine?
The InChIKey is BHECDDGEJTVAIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2.C17H20N4O2S/c27-20(28-13-14-4-2-1-3-5-14)25-10-7-15(8-11-25)19-24-23-17-12-22-18-16(26(17)19)6-9-21-18;1-17(2,3)12-4-6-14(7-5-12)24(22,23)21-9-8-15-16(21)19-11-13(10-18)20-15/h1-6,9,12,15,21H,7-8,10-11,13H2;4-9,11H,10,18H2,1-3H3.
What are the key properties of benzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine?
benzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine has a molecular weight of 720.86 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-(1,5,7,10,11-pentazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-yl)piperidine-1-carboxylate;[5-(4-tert-butylphenyl)sulfonylpyrrolo[2,3-b]pyrazin-2-yl]methanamine is sourced from PubChem (CID 157347733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).