6-phenylmethoxy-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

C27H17N3O3 — CID 5330742

IUPAC6-phenylmethoxy-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
SMILESO=C1NC(=O)c2c1c1c(ccc3cc[nH]c31)c1[nH]c3cc(OCc4ccccc4)ccc3c21
InChIInChI=1S/C27H17N3O3/c31-26-22-20-17-9-7-16(33-13-14-4-2-1-3-5-14)12-19(17)29-25(20)18-8-6-15-10-11-28-24(15)21(18)23(22)27(32)30-26/h1-12,28-29H,13H2,(H,30,31,32)
InChIKeySRXURAFRZBACMR-UHFFFAOYSA-N
MW431.45 g/mol
LogP5.42
Rot. Bonds3

About 6-phenylmethoxy-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

6-phenylmethoxy-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 5330742) has the molecular formula C27H17N3O3 and a molecular weight of 431.45 g/mol. Its IUPAC name is 6-phenylmethoxy-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 Name6-phenylmethoxy-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 CID5330742
Molecular FormulaC27H17N3O3
Molecular Weight431.45 g/mol
Exact Mass431.13
IUPAC Name6-phenylmethoxy-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
SMILESO=C1NC(=O)c2c1c1c(ccc3cc[nH]c31)c1[nH]c3cc(OCc4ccccc4)ccc3c21
InChIInChI=1S/C27H17N3O3/c31-26-22-20-17-9-7-16(33-13-14-4-2-1-3-5-14)12-19(17)29-25(20)18-8-6-15-10-11-28-24(15)21(18)23(22)27(32)30-26/h1-12,28-29H,13H2,(H,30,31,32)
InChIKeySRXURAFRZBACMR-UHFFFAOYSA-N
XLogP5.42
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.45
LogP ≤ 55.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-phenylmethoxy-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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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
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
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3y
CID 5330743
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3aa
CID 5330745
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3ff
CID 5330750
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3gg
CID 5330751
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3II
CID 5330753
Indolo[6,7-a]pyrrolo[3,4-c]carbazole deriv. 3oo
CID 5330759

Frequently Asked Questions

What is the IUPAC name of 6-phenylmethoxy-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 6-phenylmethoxy-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 5330742) is 6-phenylmethoxy-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 6-phenylmethoxy-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 6-phenylmethoxy-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 O=C1NC(=O)c2c1c1c(ccc3cc[nH]c31)c1[nH]c3cc(OCc4ccccc4)ccc3c21.
What is the InChIKey of 6-phenylmethoxy-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 SRXURAFRZBACMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N3O3/c31-26-22-20-17-9-7-16(33-13-14-4-2-1-3-5-14)12-19(17)29-25(20)18-8-6-15-10-11-28-24(15)21(18)23(22)27(32)30-26/h1-12,28-29H,13H2,(H,30,31,32).
What are the key properties of 6-phenylmethoxy-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?
6-phenylmethoxy-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 431.45 g/mol, XLogP of 5.42, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenylmethoxy-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 5330742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).