methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate

C35H43N5O7 — CID 171604443

IUPACmethyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCCn1cc(nn1)CO[C@H]1CCN(Cc3c(OC)cc(C)c4c3ccn4C(=O)OC(C)(C)C)[C@H]2C1
InChIInChI=1S/C35H43N5O7/c1-22-16-30(43-5)28(26-11-14-40(32(22)26)34(42)47-35(2,3)4)20-38-13-10-25-18-29(38)27-9-8-23(33(41)44-6)17-31(27)45-15-7-12-39-19-24(21-46-25)36-37-39/h8-9,11,14,16-17,19,25,29H,7,10,12-13,15,18,20-21H2,1-6H3/t25-,29-/m0/s1
InChIKeyXSWDAYWAQWXVIK-SVEHJYQDSA-N
MW645.76 g/mol
LogP5.82
Rot. Bonds4

About methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate

methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate (PubChem CID 171604443) has the molecular formula C35H43N5O7 and a molecular weight of 645.76 g/mol. Its IUPAC name is methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate
PubChem CID171604443
Molecular FormulaC35H43N5O7
Molecular Weight645.76 g/mol
Exact Mass645.32
IUPAC Namemethyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)OCCCn1cc(nn1)CO[C@H]1CCN(Cc3c(OC)cc(C)c4c3ccn4C(=O)OC(C)(C)C)[C@H]2C1
InChIInChI=1S/C35H43N5O7/c1-22-16-30(43-5)28(26-11-14-40(32(22)26)34(42)47-35(2,3)4)20-38-13-10-25-18-29(38)27-9-8-23(33(41)44-6)17-31(27)45-15-7-12-39-19-24(21-46-25)36-37-39/h8-9,11,14,16-17,19,25,29H,7,10,12-13,15,18,20-21H2,1-6H3/t25-,29-/m0/s1
InChIKeyXSWDAYWAQWXVIK-SVEHJYQDSA-N
XLogP5.82
TPSA119.17 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500645.76
LogP ≤ 55.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Analyze methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[[(2S)-2-(2-amino-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 176939827
tert-butyl 4-[[2-(2-fluoro-4-methoxycarbonylphenyl)piperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 121362623
tert-butyl 5-methoxy-4-[[(2S)-2-(4-methoxycarbonylphenyl)-4-(oxan-4-yl)piperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 167472425
(1S,15S)-18-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,14-dioxa-18-azatricyclo[13.3.1.02,7]nonadeca-2(7),3,5-triene-5-carboxylic acid
CID 164586407
tert-butyl 5-methoxy-4-[[(2S,4R)-2-(2-methoxycarbonylphenyl)-4-pyrazin-2-ylpiperidin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 170632716
tert-butyl 5-methoxy-4-[[2-(4-methoxycarbonyl-3-methylphenyl)piperazin-1-yl]methyl]-7-methylindole-1-carboxylate
CID 171840612
tert-butyl 4-[[(2S,4R)-2-(4-methoxycarbonylphenyl)-4-methylpiperidin-1-yl]methyl]-5,7-dimethylindole-1-carboxylate
CID 134382687
tert-butyl 5-methoxy-4-[[(1S,2R,4S,8R)-8-(4-methoxycarbonylphenyl)-3,3-dimethyl-6,9-diazatricyclo[4.4.0.02,4]decan-9-yl]methyl]-7-methylindole-1-carboxylate
CID 178167273
tert-butyl 5-methoxy-7-methyl-4-[[2-(4-methylsulfanylphenyl)piperidin-1-yl]methyl]indole-1-carboxylate
CID 169049787
(1S,12Z,16S)-19-[(5-methoxy-7-methyl-1H-indol-4-yl)methyl]-8,15-dioxa-19-azatricyclo[14.3.1.02,7]icosa-2(7),3,5,12-tetraene-5-carboxylic acid
CID 164586295
tert-butyl 4-[[2-(3-amino-4-methoxycarbonylphenyl)-4-ethoxypiperidin-1-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate;ethane
CID 176939892
tert-butyl 4-[[6-(difluoromethyl)-3-(4-methoxycarbonylphenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]methyl]-5-methoxy-7-methylindole-1-carboxylate
CID 171840180

Frequently Asked Questions

What is the IUPAC name of methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate?
The IUPAC name of methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate (CID 171604443) is methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate.
What is the SMILES notation for methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate?
The canonical SMILES for methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate is COC(=O)c1ccc2c(c1)OCCCn1cc(nn1)CO[C@H]1CCN(Cc3c(OC)cc(C)c4c3ccn4C(=O)OC(C)(C)C)[C@H]2C1.
What is the InChIKey of methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate?
The InChIKey is XSWDAYWAQWXVIK-SVEHJYQDSA-N. The full InChI is InChI=1S/C35H43N5O7/c1-22-16-30(43-5)28(26-11-14-40(32(22)26)34(42)47-35(2,3)4)20-38-13-10-25-18-29(38)27-9-8-23(33(41)44-6)17-31(27)45-15-7-12-39-19-24(21-46-25)36-37-39/h8-9,11,14,16-17,19,25,29H,7,10,12-13,15,18,20-21H2,1-6H3/t25-,29-/m0/s1.
What are the key properties of methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate?
methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate has a molecular weight of 645.76 g/mol, XLogP of 5.82, 4 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,18S)-21-[[5-methoxy-7-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]indol-4-yl]methyl]-8,17-dioxa-12,13,14,21-tetrazatetracyclo[16.3.1.112,15.02,7]tricosa-2(7),3,5,13,15(23)-pentaene-5-carboxylate is sourced from PubChem (CID 171604443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).