oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C30H35ClN6O5S — CID 10394201

IUPACoxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H35ClN6O5S/c1-35-19-32-18-26(35)28(34-43(2,39)40)25-16-20-4-3-9-33-27(20)29(23-6-5-21(31)17-24(23)25)36-10-12-37(13-11-36)30(38)42-22-7-14-41-15-8-22/h3-6,9,16-19,22,28-29,34H,7-8,10-15H2,1-2H3/t28?,29-/m0/s1
InChIKeyVKBHFNAMIUDSAA-XIJSCUBXSA-N
MW627.17 g/mol
LogP3.64
Rot. Bonds6

About oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (PubChem CID 10394201) has the molecular formula C30H35ClN6O5S and a molecular weight of 627.17 g/mol. Its IUPAC name is oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameoxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
PubChem CID10394201
Molecular FormulaC30H35ClN6O5S
Molecular Weight627.17 g/mol
Exact Mass626.21
IUPAC Nameoxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESCn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C30H35ClN6O5S/c1-35-19-32-18-26(35)28(34-43(2,39)40)25-16-20-4-3-9-33-27(20)29(23-6-5-21(31)17-24(23)25)36-10-12-37(13-11-36)30(38)42-22-7-14-41-15-8-22/h3-6,9,16-19,22,28-29,34H,7-8,10-15H2,1-2H3/t28?,29-/m0/s1
InChIKeyVKBHFNAMIUDSAA-XIJSCUBXSA-N
XLogP3.64
TPSA118.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.17
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The IUPAC name of oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 10394201) is oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate.
What is the SMILES notation for oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The canonical SMILES for oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is Cn1cncc1C(NS(C)(=O)=O)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
The InChIKey is VKBHFNAMIUDSAA-XIJSCUBXSA-N. The full InChI is InChI=1S/C30H35ClN6O5S/c1-35-19-32-18-26(35)28(34-43(2,39)40)25-16-20-4-3-9-33-27(20)29(23-6-5-21(31)17-24(23)25)36-10-12-37(13-11-36)30(38)42-22-7-14-41-15-8-22/h3-6,9,16-19,22,28-29,34H,7-8,10-15H2,1-2H3/t28?,29-/m0/s1.
What are the key properties of oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate?
oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate has a molecular weight of 627.17 g/mol, XLogP of 3.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 4-[(2S)-13-chloro-10-[methanesulfonamido-(3-methylimidazol-4-yl)methyl]-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is sourced from PubChem (CID 10394201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).