(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate — IUPAC name, SMILES, InChIKey & properties

Name: (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate

(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (PubChem CID 159989933) has the molecular formula C66H90N12O13 and a molecular weight of 1259.52 g/mol. Its IUPAC name is (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name	(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
PubChem CID	159989933
Molecular Formula	C66H90N12O13
Molecular Weight	1259.52 g/mol
Exact Mass	1258.68
IUPAC Name	(5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
SMILES	CCCCCNC(=O)OC[C@@H]1[C@@H]2CCc3nnn(CCOCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc4ccc(COC(=O)N(C)CCN(C)C(=O)Oc5ccc6[nH]c7c(C)c8ccncc8c(C)c7c6c5)cc4)C(C)C)c3CC[C@@H]21
InChI	InChI=1S/C66H90N12O13/c1-8-9-10-24-70-64(83)89-39-53-49-18-21-55-56(22-19-50(49)53)78(75-74-55)29-30-86-31-32-87-33-34-88-40-58(80)73-60(41(2)3)57(79)35-45(12-11-25-69-63(67)82)62(81)71-46-15-13-44(14-16-46)38-90-65(84)76(6)27-28-77(7)66(85)91-47-17-20-54-51(36-47)59-42(4)52-37-68-26-23-48(52)43(5)61(59)72-54/h13-17,20,23,26,36-37,41,45,49-50,53,60,72H,8-12,18-19,21-22,24-25,27-35,38-40H2,1-7H3,(H,70,83)(H,71,81)(H,73,80)(H3,67,69,82)/t45-,49-,50+,53-,60+/m1/s1
InChIKey	MUYZYGGOGZNREL-FWHWLLPISA-N
XLogP	8.29
TPSA	314.88 Å²
H-Bond Donors	6
H-Bond Acceptors	17
Rotatable Bonds	34
Heavy Atoms	91
Complexity	—

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1259.52
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The IUPAC name of (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate (CID 159989933) is (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate.

What is the SMILES notation for (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The canonical SMILES for (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is CCCCCNC(=O)OC[C@@H]1[C@@H]2CCc3nnn(CCOCCOCCOCC(=O)N[C@H](C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc4ccc(COC(=O)N(C)CCN(C)C(=O)Oc5ccc6[nH]c7c(C)c8ccncc8c(C)c7c6c5)cc4)C(C)C)c3CC[C@@H]21.

What is the InChIKey of (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

The InChIKey is MUYZYGGOGZNREL-FWHWLLPISA-N. The full InChI is InChI=1S/C66H90N12O13/c1-8-9-10-24-70-64(83)89-39-53-49-18-21-55-56(22-19-50(49)53)78(75-74-55)29-30-86-31-32-87-33-34-88-40-58(80)73-60(41(2)3)57(79)35-45(12-11-25-69-63(67)82)62(81)71-46-15-13-44(14-16-46)38-90-65(84)76(6)27-28-77(7)66(85)91-47-17-20-54-51(36-47)59-42(4)52-37-68-26-23-48(52)43(5)61(59)72-54/h13-17,20,23,26,36-37,41,45,49-50,53,60,72H,8-12,18-19,21-22,24-25,27-35,38-40H2,1-7H3,(H,70,83)(H,71,81)(H,73,80)(H3,67,69,82)/t45-,49-,50+,53-,60+/m1/s1.

What are the key properties of (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate?

Where does this data come from?

All data for (5,11-dimethyl-6H-pyrido[4,3-b]carbazol-9-yl) N-[2-[[4-[[(2R,5S)-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxo-5-[[2-[2-[2-[2-[(4R,5S,6S)-5-(pentylcarbamoyloxymethyl)-10,11,12-triazatricyclo[7.3.0.04,6]dodeca-1(9),11-dien-10-yl]ethoxy]ethoxy]ethoxy]acetyl]amino]heptanoyl]amino]phenyl]methoxycarbonyl-methylamino]ethyl]-N-methylcarbamate is sourced from PubChem (CID 159989933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).