3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

C25H21N3O4 — CID 5330759

IUPAC3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCOc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCO)c2c1)C(=O)NC4=O
InChIInChI=1S/C25H21N3O4/c1-27-10-8-13-4-6-16-19(22(13)27)21-20(24(30)26-25(21)31)18-15-7-5-14(32-2)12-17(15)28(23(16)18)9-3-11-29/h4-8,10,12,29H,3,9,11H2,1-2H3,(H,26,30,31)
InChIKeyIWZCQGXBQFPXKT-UHFFFAOYSA-N
MW427.46 g/mol
LogP3.71
Rot. Bonds4

About 3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione

3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (PubChem CID 5330759) has the molecular formula C25H21N3O4 and a molecular weight of 427.46 g/mol. Its IUPAC name is 3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.

Molecular Properties

Compound Name3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
PubChem CID5330759
Molecular FormulaC25H21N3O4
Molecular Weight427.46 g/mol
Exact Mass427.15
IUPAC Name3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione
SMILESCOc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCO)c2c1)C(=O)NC4=O
InChIInChI=1S/C25H21N3O4/c1-27-10-8-13-4-6-16-19(22(13)27)21-20(24(30)26-25(21)31)18-15-7-5-14(32-2)12-17(15)28(23(16)18)9-3-11-29/h4-8,10,12,29H,3,9,11H2,1-2H3,(H,26,30,31)
InChIKeyIWZCQGXBQFPXKT-UHFFFAOYSA-N
XLogP3.71
TPSA85.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione with MolForge

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Related Compounds

9-Hydroxy-6-(3-hydroxypropyl)-4-(2-methoxyphenyl)pyrrolo(3,4-C)carbazole-1,3(2H,6H)-dione
CID 10364585
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
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. 3f
CID 5330724
8-Methoxy-3-methyl-3H-indolo[6,7-a]pyrrolo[3,4-c]carbazole-4,6(5H,11H)-dione
CID 5330730
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3t
CID 5330738
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3u
CID 5330739
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

Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The IUPAC name of 3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione (CID 5330759) is 3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione.
What is the SMILES notation for 3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The canonical SMILES for 3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is COc1ccc2c3c4c(c5c(ccc6ccn(C)c65)c3n(CCCO)c2c1)C(=O)NC4=O.
What is the InChIKey of 3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
The InChIKey is IWZCQGXBQFPXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O4/c1-27-10-8-13-4-6-16-19(22(13)27)21-20(24(30)26-25(21)31)18-15-7-5-14(32-2)12-17(15)28(23(16)18)9-3-11-29/h4-8,10,12,29H,3,9,11H2,1-2H3,(H,26,30,31).
What are the key properties of 3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione?
3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione has a molecular weight of 427.46 g/mol, XLogP of 3.71, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypropyl)-6-methoxy-18-methyl-3,13,18-triazahexacyclo[14.7.0.02,10.04,9.011,15.017,21]tricosa-1(16),2(10),4(9),5,7,11(15),17(21),19,22-nonaene-12,14-dione is sourced from PubChem (CID 5330759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).