N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide

C36H39N7O5 — CID 168934550

IUPACN-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2nc3n4c(cnc(N)c24)/C=C/CCOCCC(=O)N[C@@H]2CC[C@@H]3C2)ccc1NC(=O)c1cc2c(OC)cccc2n1C
InChIInChI=1S/C36H39N7O5/c1-42-27-8-6-9-29(46-2)25(27)19-28(42)36(45)40-26-13-11-21(18-30(26)47-3)32-33-34(37)38-20-24-7-4-5-15-48-16-14-31(44)39-23-12-10-22(17-23)35(41-32)43(24)33/h4,6-9,11,13,18-20,22-23H,5,10,12,14-17H2,1-3H3,(H2,37,38)(H,39,44)(H,40,45)/b7-4+/t22-,23-/m1/s1
InChIKeyXIIVCOQIJJDWRS-AHMTUAPDSA-N
MW649.75 g/mol
LogP5.32
Rot. Bonds5

About N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide

N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide (PubChem CID 168934550) has the molecular formula C36H39N7O5 and a molecular weight of 649.75 g/mol. Its IUPAC name is N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide.

Molecular Properties

Compound NameN-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide
PubChem CID168934550
Molecular FormulaC36H39N7O5
Molecular Weight649.75 g/mol
Exact Mass649.30
IUPAC NameN-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide
SMILESCOc1cc(-c2nc3n4c(cnc(N)c24)/C=C/CCOCCC(=O)N[C@@H]2CC[C@@H]3C2)ccc1NC(=O)c1cc2c(OC)cccc2n1C
InChIInChI=1S/C36H39N7O5/c1-42-27-8-6-9-29(46-2)25(27)19-28(42)36(45)40-26-13-11-21(18-30(26)47-3)32-33-34(37)38-20-24-7-4-5-15-48-16-14-31(44)39-23-12-10-22(17-23)35(41-32)43(24)33/h4,6-9,11,13,18-20,22-23H,5,10,12,14-17H2,1-3H3,(H2,37,38)(H,39,44)(H,40,45)/b7-4+/t22-,23-/m1/s1
InChIKeyXIIVCOQIJJDWRS-AHMTUAPDSA-N
XLogP5.32
TPSA147.03 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.75
LogP ≤ 55.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide?
The IUPAC name of N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide (CID 168934550) is N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide.
What is the SMILES notation for N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide?
The canonical SMILES for N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide is COc1cc(-c2nc3n4c(cnc(N)c24)/C=C/CCOCCC(=O)N[C@@H]2CC[C@@H]3C2)ccc1NC(=O)c1cc2c(OC)cccc2n1C.
What is the InChIKey of N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide?
The InChIKey is XIIVCOQIJJDWRS-AHMTUAPDSA-N. The full InChI is InChI=1S/C36H39N7O5/c1-42-27-8-6-9-29(46-2)25(27)19-28(42)36(45)40-26-13-11-21(18-30(26)47-3)32-33-34(37)38-20-24-7-4-5-15-48-16-14-31(44)39-23-12-10-22(17-23)35(41-32)43(24)33/h4,6-9,11,13,18-20,22-23H,5,10,12,14-17H2,1-3H3,(H2,37,38)(H,39,44)(H,40,45)/b7-4+/t22-,23-/m1/s1.
What are the key properties of N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide?
N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide has a molecular weight of 649.75 g/mol, XLogP of 5.32, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,5R,13E)-18-amino-7-oxo-10-oxa-6,17,21,22-tetrazatetracyclo[13.6.1.12,5.019,22]tricosa-1(21),13,15,17,19-pentaen-20-yl]-2-methoxyphenyl]-4-methoxy-1-methylindole-2-carboxamide is sourced from PubChem (CID 168934550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).