13-[(3,4-dimethoxyphenyl)methyl]-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-12-one

C29H23N3O3 — CID 11123412

IUPAC13-[(3,4-dimethoxyphenyl)methyl]-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-12-one
SMILESCOc1ccc(CN2Cc3c(c4c5ccccc5[nH]c4c4[nH]c5ccccc5c34)C2=O)cc1OC
InChIInChI=1S/C29H23N3O3/c1-34-22-12-11-16(13-23(22)35-2)14-32-15-19-24-17-7-3-5-9-20(17)30-27(24)28-25(26(19)29(32)33)18-8-4-6-10-21(18)31-28/h3-13,30-31H,14-15H2,1-2H3
InChIKeyGAODZOYUXIIGHX-UHFFFAOYSA-N
MW461.52 g/mol
LogP6.13
Rot. Bonds4

About 13-[(3,4-dimethoxyphenyl)methyl]-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-12-one

13-[(3,4-dimethoxyphenyl)methyl]-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-12-one (PubChem CID 11123412) has the molecular formula C29H23N3O3 and a molecular weight of 461.52 g/mol. Its IUPAC name is 13-[(3,4-dimethoxyphenyl)methyl]-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-12-one.

Molecular Properties

Compound Name13-[(3,4-dimethoxyphenyl)methyl]-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-12-one
PubChem CID11123412
Molecular FormulaC29H23N3O3
Molecular Weight461.52 g/mol
Exact Mass461.17
IUPAC Name13-[(3,4-dimethoxyphenyl)methyl]-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-12-one
SMILESCOc1ccc(CN2Cc3c(c4c5ccccc5[nH]c4c4[nH]c5ccccc5c34)C2=O)cc1OC
InChIInChI=1S/C29H23N3O3/c1-34-22-12-11-16(13-23(22)35-2)14-32-15-19-24-17-7-3-5-9-20(17)30-27(24)28-25(26(19)29(32)33)18-8-4-6-10-21(18)31-28/h3-13,30-31H,14-15H2,1-2H3
InChIKeyGAODZOYUXIIGHX-UHFFFAOYSA-N
XLogP6.13
TPSA70.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.52
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 13-[(3,4-dimethoxyphenyl)methyl]-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-12-one 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
Indolocarbazole deriv. 3f
CID 5327853
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
8-Methoxy-3-methyl-3H-indolo[6,7-a]pyrrolo[3,4-c]carbazole-4,6(5H,11H)-dione
CID 5330730
4-(7-Methoxy-23-methyl-12,14-dioxo-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-nonaen-3-yl)butanenitrile
CID 21216838
20-Methoxy-3,13-diazahexacyclo[14.8.0.0^{2,10}.0^{4,9}.0^{11,15}.0^{17,22}]tetracosa-1(16),2(10),4(9),5,7,11(15),17(22),18,20-nonaen-14-one
CID 24971429

Frequently Asked Questions

What is the IUPAC name of 13-[(3,4-dimethoxyphenyl)methyl]-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-12-one?
The IUPAC name of 13-[(3,4-dimethoxyphenyl)methyl]-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-12-one (CID 11123412) is 13-[(3,4-dimethoxyphenyl)methyl]-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-12-one.
What is the SMILES notation for 13-[(3,4-dimethoxyphenyl)methyl]-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-12-one?
The canonical SMILES for 13-[(3,4-dimethoxyphenyl)methyl]-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-12-one is COc1ccc(CN2Cc3c(c4c5ccccc5[nH]c4c4[nH]c5ccccc5c34)C2=O)cc1OC.
What is the InChIKey of 13-[(3,4-dimethoxyphenyl)methyl]-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-12-one?
The InChIKey is GAODZOYUXIIGHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O3/c1-34-22-12-11-16(13-23(22)35-2)14-32-15-19-24-17-7-3-5-9-20(17)30-27(24)28-25(26(19)29(32)33)18-8-4-6-10-21(18)31-28/h3-13,30-31H,14-15H2,1-2H3.
What are the key properties of 13-[(3,4-dimethoxyphenyl)methyl]-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-12-one?
13-[(3,4-dimethoxyphenyl)methyl]-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-12-one has a molecular weight of 461.52 g/mol, XLogP of 6.13, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[(3,4-dimethoxyphenyl)methyl]-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-12-one is sourced from PubChem (CID 11123412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).