[4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate

C35H27N3O5 — CID 22985448

IUPAC[4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate
SMILESCOc1ccc(CN2C(=O)c3c(c4c5ccccc5n(C5C=CC(OC(C)=O)C5)c4c4[nH]c5ccccc5c34)C2=O)cc1
InChIInChI=1S/C35H27N3O5/c1-19(39)43-23-16-13-21(17-23)38-27-10-6-4-8-25(27)29-31-30(28-24-7-3-5-9-26(24)36-32(28)33(29)38)34(40)37(35(31)41)18-20-11-14-22(42-2)15-12-20/h3-16,21,23,36H,17-18H2,1-2H3
InChIKeyFJCOXHLUJLDWPO-UHFFFAOYSA-N
MW569.62 g/mol
LogP6.67
Rot. Bonds5

About [4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate

[4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate (PubChem CID 22985448) has the molecular formula C35H27N3O5 and a molecular weight of 569.62 g/mol. Its IUPAC name is [4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate.

Molecular Properties

Compound Name[4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate
PubChem CID22985448
Molecular FormulaC35H27N3O5
Molecular Weight569.62 g/mol
Exact Mass569.20
IUPAC Name[4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate
SMILESCOc1ccc(CN2C(=O)c3c(c4c5ccccc5n(C5C=CC(OC(C)=O)C5)c4c4[nH]c5ccccc5c34)C2=O)cc1
InChIInChI=1S/C35H27N3O5/c1-19(39)43-23-16-13-21(17-23)38-27-10-6-4-8-25(27)29-31-30(28-24-7-3-5-9-26(24)36-32(28)33(29)38)34(40)37(35(31)41)18-20-11-14-22(42-2)15-12-20/h3-16,21,23,36H,17-18H2,1-2H3
InChIKeyFJCOXHLUJLDWPO-UHFFFAOYSA-N
XLogP6.67
TPSA93.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 56.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate with MolForge

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Related Compounds

GW296115X
CID 5482344
3-[3-(Dimethylamino)-2-hydroxypropyl]-7-methoxy-23-methyl-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4(9),5,7,10,15,17,19,21-nonaene-12,14-dione
CID 3500
3-{7-Methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl}propanenitrile
CID 476293
Indolocarbazole deriv. 3b
CID 5327849
Indolocarbazole deriv. 3e
CID 5327852
3-{19-Methoxy-23-methyl-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tricosa-1(16),2(10),4(9),5,7,11(15),17,19,21-nonaen-3-yl}propanenitrile
CID 5327859
Indolocarbazole deriv. 3n
CID 5327860
24-(Hydroxymethyl)-7-methoxy-1,4,14-triazaheptacyclo[16.7.1.02,17.03,11.05,10.012,16.022,26]hexacosa-2,5(10),6,8,11,16,18,20,22(26)-nonaene-13,15-dione
CID 5330695
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3v
CID 5330740
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3w
CID 5330741
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3y
CID 5330743
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3II
CID 5330753

Frequently Asked Questions

What is the IUPAC name of [4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate?
The IUPAC name of [4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate (CID 22985448) is [4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate.
What is the SMILES notation for [4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate?
The canonical SMILES for [4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate is COc1ccc(CN2C(=O)c3c(c4c5ccccc5n(C5C=CC(OC(C)=O)C5)c4c4[nH]c5ccccc5c34)C2=O)cc1.
What is the InChIKey of [4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate?
The InChIKey is FJCOXHLUJLDWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H27N3O5/c1-19(39)43-23-16-13-21(17-23)38-27-10-6-4-8-25(27)29-31-30(28-24-7-3-5-9-26(24)36-32(28)33(29)38)34(40)37(35(31)41)18-20-11-14-22(42-2)15-12-20/h3-16,21,23,36H,17-18H2,1-2H3.
What are the key properties of [4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate?
[4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate has a molecular weight of 569.62 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[13-[(4-methoxyphenyl)methyl]-12,14-dioxo-3,13,23-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,22]tricosa-1,4,6,8,10,15,17,19,21-nonaen-3-yl]cyclopent-2-en-1-yl] acetate is sourced from PubChem (CID 22985448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).