(9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione

C25H30N4O4 — CID 140666829

IUPAC(9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
SMILESC[C@@H]1CC(=O)N2CCCC2COc2cccc(c2)-c2cncc(c2)C(=O)N(C)CC(=O)N1C
InChIInChI=1S/C25H30N4O4/c1-17-10-23(30)29-9-5-7-21(29)16-33-22-8-4-6-18(12-22)19-11-20(14-26-13-19)25(32)27(2)15-24(31)28(17)3/h4,6,8,11-14,17,21H,5,7,9-10,15-16H2,1-3H3/t17-,21?/m1/s1
InChIKeyRLLLPMQSCCTCGY-OQHSHRKDSA-N
MW450.54 g/mol
LogP2.44
Rot. Bonds

About (9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione

(9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione (PubChem CID 140666829) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is (9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione.

Molecular Properties

Compound Name(9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
PubChem CID140666829
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC Name(9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
SMILESC[C@@H]1CC(=O)N2CCCC2COc2cccc(c2)-c2cncc(c2)C(=O)N(C)CC(=O)N1C
InChIInChI=1S/C25H30N4O4/c1-17-10-23(30)29-9-5-7-21(29)16-33-22-8-4-6-18(12-22)19-11-20(14-26-13-19)25(32)27(2)15-24(31)28(17)3/h4,6,8,11-14,17,21H,5,7,9-10,15-16H2,1-3H3/t17-,21?/m1/s1
InChIKeyRLLLPMQSCCTCGY-OQHSHRKDSA-N
XLogP2.44
TPSA83.05 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione 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

(9S,19R,22S)-16,19,20,22,23-pentamethyl-7-oxa-13,16,20,23,27-pentazatetracyclo[23.3.1.12,6.09,13]triaconta-1(29),2(30),3,5,25,27-hexaene-14,17,21,24-tetrone
CID 71744626
(9S,19S)-19-benzyl-20-methyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione
CID 140666853
10-ethenyl-14-methyl-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-triene-9,15-dione
CID 123757288
20-oxa-9,14-diazatetracyclo[19.3.1.02,7.014,18]pentacosa-1(25),2,4,6,21,23-hexaene-8,13-dione
CID 123157395
2-[[(9S,14S)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carbonyl]amino]acetic acid
CID 71744487
N-(2-methoxyethyl)-9,15-dimethyl-11,16-dioxo-7-oxa-10,15-diazatricyclo[15.3.1.12,6]docosa-1(21),2(22),3,5,17,19-hexaene-14-carboxamide
CID 78166662
N-[(4S,6S,10S)-6-iodo-14-methyl-9,15-dioxo-2-oxa-8,14-diazatricyclo[14.3.1.04,8]icosa-1(19),16(20),17-trien-10-yl]-3,3-dimethylbutanamide
CID 89114276
amino (12Z)-6,15-dioxo-10,22-dioxa-4-thia-7,16-diazatetracyclo[21.3.1.12,5.016,20]octacosa-1(27),2,5(28),12,23,25-hexaene-8-carboxylate
CID 140666803
(9S,11R)-11-amino-16-[(3-fluorophenyl)methyl]-7-oxa-13,16,19,23-tetrazatetracyclo[19.3.1.12,6.09,13]hexacosa-1(25),2(26),3,5,21,23-hexaene-14,20-dione
CID 71744559
20-fluoro-11,16-dimethyl-15-(methylideneamino)-2-oxa-8,11,16-triazatricyclo[16.4.0.04,8]docosa-1(18),19,21-triene-9,12,17-trione
CID 123395449
(6aR)-6a,7,8,9-tetrahydro-6H-pyrrolo[2,1-c][1,4]benzoxazepin-11-one
CID 69061312
2-trimethylsilylethyl N-[(4S,6S,13S)-11,15-dimethyl-9,12,16-trioxo-13-(phenylmethoxycarbonylamino)-2-oxa-8,11,15-triazatricyclo[15.3.1.04,8]henicosa-1(20),17(21),18-trien-6-yl]carbamate
CID 140753565

Frequently Asked Questions

What is the IUPAC name of (9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione?
The IUPAC name of (9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione (CID 140666829) is (9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione.
What is the SMILES notation for (9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione?
The canonical SMILES for (9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione is C[C@@H]1CC(=O)N2CCCC2COc2cccc(c2)-c2cncc(c2)C(=O)N(C)CC(=O)N1C.
What is the InChIKey of (9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione?
The InChIKey is RLLLPMQSCCTCGY-OQHSHRKDSA-N. The full InChI is InChI=1S/C25H30N4O4/c1-17-10-23(30)29-9-5-7-21(29)16-33-22-8-4-6-18(12-22)19-11-20(14-26-13-19)25(32)27(2)15-24(31)28(17)3/h4,6,8,11-14,17,21H,5,7,9-10,15-16H2,1-3H3/t17-,21?/m1/s1.
What are the key properties of (9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione?
(9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione has a molecular weight of 450.54 g/mol, XLogP of 2.44, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,16R)-16,17,20-trimethyl-7-oxa-13,17,20,24-tetrazatetracyclo[20.3.1.12,6.09,13]heptacosa-1(26),2(27),3,5,22,24-hexaene-14,18,21-trione is sourced from PubChem (CID 140666829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).