oxan-4-yl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate

C33H41ClN6O5 — CID 89217830

IUPACoxan-4-yl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESC=CN(C)/C(=C\N)C(NC(=O)COC)C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C33H41ClN6O5/c1-4-38(2)28(20-35)31(37-29(41)21-43-3)27-18-22-6-5-11-36-30(22)32(25-8-7-23(34)19-26(25)27)39-12-14-40(15-13-39)33(42)45-24-9-16-44-17-10-24/h4-8,11,18-20,24,31-32H,1,9-10,12-17,21,35H2,2-3H3,(H,37,41)/b28-20-
InChIKeyYCKUGEAUQQDILI-RRAHZORUSA-N
MW637.18 g/mol
LogP3.62
Rot. Bonds9

About oxan-4-yl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-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-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-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 89217830) has the molecular formula C33H41ClN6O5 and a molecular weight of 637.18 g/mol. Its IUPAC name is oxan-4-yl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-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-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
PubChem CID89217830
Molecular FormulaC33H41ClN6O5
Molecular Weight637.18 g/mol
Exact Mass636.28
IUPAC Nameoxan-4-yl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate
SMILESC=CN(C)/C(=C\N)C(NC(=O)COC)C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C33H41ClN6O5/c1-4-38(2)28(20-35)31(37-29(41)21-43-3)27-18-22-6-5-11-36-30(22)32(25-8-7-23(34)19-26(25)27)39-12-14-40(15-13-39)33(42)45-24-9-16-44-17-10-24/h4-8,11,18-20,24,31-32H,1,9-10,12-17,21,35H2,2-3H3,(H,37,41)/b28-20-
InChIKeyYCKUGEAUQQDILI-RRAHZORUSA-N
XLogP3.62
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.18
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze oxan-4-yl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-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-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-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-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate (CID 89217830) is oxan-4-yl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-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-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-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-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,9,12,14-heptaen-2-yl]piperazine-1-carboxylate is C=CN(C)/C(=C\N)C(NC(=O)COC)C1=Cc2cccnc2C(N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of oxan-4-yl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-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 YCKUGEAUQQDILI-RRAHZORUSA-N. The full InChI is InChI=1S/C33H41ClN6O5/c1-4-38(2)28(20-35)31(37-29(41)21-43-3)27-18-22-6-5-11-36-30(22)32(25-8-7-23(34)19-26(25)27)39-12-14-40(15-13-39)33(42)45-24-9-16-44-17-10-24/h4-8,11,18-20,24,31-32H,1,9-10,12-17,21,35H2,2-3H3,(H,37,41)/b28-20-.
What are the key properties of oxan-4-yl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-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-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-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 637.18 g/mol, XLogP of 3.62, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-4-yl 4-[10-[(Z)-3-amino-2-[ethenyl(methyl)amino]-1-[(2-methoxyacetyl)amino]prop-2-enyl]-13-chloro-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 89217830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).