(13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione

C25H28N6O3 — CID 166454561

IUPAC(13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
SMILESC[C@H]1CCCCNC(=O)c2cccc(c2)C(=O)Nc2nc3cccc(N4CCN(C)C4=O)c3n21
InChIInChI=1S/C25H28N6O3/c1-16-7-3-4-12-26-22(32)17-8-5-9-18(15-17)23(33)28-24-27-19-10-6-11-20(21(19)31(16)24)30-14-13-29(2)25(30)34/h5-6,8-11,15-16H,3-4,7,12-14H2,1-2H3,(H,26,32)(H,27,28,33)/t16-/m0/s1
InChIKeyCIYBNGRDUIBTPN-INIZCTEOSA-N
MW460.54 g/mol
LogP3.64
Rot. Bonds1

About (13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione

(13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione (PubChem CID 166454561) has the molecular formula C25H28N6O3 and a molecular weight of 460.54 g/mol. Its IUPAC name is (13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione.

Molecular Properties

Compound Name(13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
PubChem CID166454561
Molecular FormulaC25H28N6O3
Molecular Weight460.54 g/mol
Exact Mass460.22
IUPAC Name(13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
SMILESC[C@H]1CCCCNC(=O)c2cccc(c2)C(=O)Nc2nc3cccc(N4CCN(C)C4=O)c3n21
InChIInChI=1S/C25H28N6O3/c1-16-7-3-4-12-26-22(32)17-8-5-9-18(15-17)23(33)28-24-27-19-10-6-11-20(21(19)31(16)24)30-14-13-29(2)25(30)34/h5-6,8-11,15-16H,3-4,7,12-14H2,1-2H3,(H,26,32)(H,27,28,33)/t16-/m0/s1
InChIKeyCIYBNGRDUIBTPN-INIZCTEOSA-N
XLogP3.64
TPSA99.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.54
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione with MolForge

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Related Compounds

10-(3-cyclopropyl-2-oxoimidazolidin-1-yl)-13-methyl-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
CID 166454273
13-methyl-10-(piperazine-1-carbonyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
CID 166454191
(13S)-13-methyl-10-(3-methyl-1,2,4-oxadiazol-5-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
CID 166454251
ethanimidoyl 13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboximidate
CID 167287507
(13S)-8-bromo-13-methyl-2,19-dioxo-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-10-carboxylic acid
CID 167287572
10-(2-methoxy-3-pyridinyl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6,8,10,20(24),21-heptaene-2,19-dione
CID 166454297
5-amino-15-methyl-4,8,15,19,26-pentazatetracyclo[19.3.1.12,6.09,14]hexacosa-1(25),2,4,6(26),9,11,13,21,23-nonaene-7,20-dione
CID 165018618
9-[4-(oxetan-3-yl)piperazine-1-carbonyl]-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione
CID 166454321
1-(2-methoxy-3-pyridinyl)-3-methylimidazolidin-2-one
CID 175538511
3-methyl-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-triene-9,15-dione
CID 140753552
16-methyl-8,14,19,21,22-pentazatetracyclo[13.5.2.12,6.018,21]tricosa-1(20),2(23),3,5,15(22),16,18-heptaen-7-one
CID 137121352
7,23-dimethyl-3,7,11,19,23,27,33,34-octazatricyclo[27.3.1.113,17]tetratriaconta-1(33),13(34),14,16,29,31-hexaene-2,12,18,28-tetrone
CID 101488986

Frequently Asked Questions

What is the IUPAC name of (13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione?
The IUPAC name of (13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione (CID 166454561) is (13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione.
What is the SMILES notation for (13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione?
The canonical SMILES for (13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione is C[C@H]1CCCCNC(=O)c2cccc(c2)C(=O)Nc2nc3cccc(N4CCN(C)C4=O)c3n21.
What is the InChIKey of (13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione?
The InChIKey is CIYBNGRDUIBTPN-INIZCTEOSA-N. The full InChI is InChI=1S/C25H28N6O3/c1-16-7-3-4-12-26-22(32)17-8-5-9-18(15-17)23(33)28-24-27-19-10-6-11-20(21(19)31(16)24)30-14-13-29(2)25(30)34/h5-6,8-11,15-16H,3-4,7,12-14H2,1-2H3,(H,26,32)(H,27,28,33)/t16-/m0/s1.
What are the key properties of (13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione?
(13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione has a molecular weight of 460.54 g/mol, XLogP of 3.64, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-13-methyl-10-(3-methyl-2-oxoimidazolidin-1-yl)-3,5,12,18-tetrazatetracyclo[18.3.1.04,12.06,11]tetracosa-1(23),4,6(11),7,9,20(24),21-heptaene-2,19-dione is sourced from PubChem (CID 166454561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).