oxan-4-yl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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

C35H43ClN6O5 — CID 89343629

IUPACoxan-4-yl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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@H](NC(=O)C1(OC)CC1)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C35H43ClN6O5/c1-4-40(2)29(22-37)31(39-33(43)35(45-3)11-12-35)28-20-23-6-5-13-38-30(23)32(26-8-7-24(36)21-27(26)28)41-14-16-42(17-15-41)34(44)47-25-9-18-46-19-10-25/h4-8,13,20-22,25,31-32H,1,9-12,14-19,37H2,2-3H3,(H,39,43)/b29-22-/t31-,32+/m1/s1
InChIKeyNRIHRSIBZDBZEK-UDESYCKTSA-N
MW663.22 g/mol
LogP4.15
Rot. Bonds9

About oxan-4-yl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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 89343629) has the molecular formula C35H43ClN6O5 and a molecular weight of 663.22 g/mol. Its IUPAC name is oxan-4-yl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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 CID89343629
Molecular FormulaC35H43ClN6O5
Molecular Weight663.22 g/mol
Exact Mass662.30
IUPAC Nameoxan-4-yl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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@H](NC(=O)C1(OC)CC1)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21
InChIInChI=1S/C35H43ClN6O5/c1-4-40(2)29(22-37)31(39-33(43)35(45-3)11-12-35)28-20-23-6-5-13-38-30(23)32(26-8-7-24(36)21-27(26)28)41-14-16-42(17-15-41)34(44)47-25-9-18-46-19-10-25/h4-8,13,20-22,25,31-32H,1,9-12,14-19,37H2,2-3H3,(H,39,43)/b29-22-/t31-,32+/m1/s1
InChIKeyNRIHRSIBZDBZEK-UDESYCKTSA-N
XLogP4.15
TPSA122.49 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.22
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze oxan-4-yl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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 89343629) is oxan-4-yl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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@H](NC(=O)C1(OC)CC1)C1=Cc2cccnc2[C@@H](N2CCN(C(=O)OC3CCOCC3)CC2)c2ccc(Cl)cc21.
What is the InChIKey of oxan-4-yl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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 NRIHRSIBZDBZEK-UDESYCKTSA-N. The full InChI is InChI=1S/C35H43ClN6O5/c1-4-40(2)29(22-37)31(39-33(43)35(45-3)11-12-35)28-20-23-6-5-13-38-30(23)32(26-8-7-24(36)21-27(26)28)41-14-16-42(17-15-41)34(44)47-25-9-18-46-19-10-25/h4-8,13,20-22,25,31-32H,1,9-12,14-19,37H2,2-3H3,(H,39,43)/b29-22-/t31-,32+/m1/s1.
What are the key properties of oxan-4-yl 4-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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 663.22 g/mol, XLogP of 4.15, 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-[(2S)-10-[(Z,1R)-3-amino-2-[ethenyl(methyl)amino]-1-[(1-methoxycyclopropanecarbonyl)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 89343629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).