(1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

C20H25N3O3 — CID 135012333

IUPAC(1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESC=CC(C)(C)N1c2ccccc2[C@@]2(O)C[C@H]3C(=O)N(C)[C@@H](C)C(=O)N3[C@@H]12
InChIInChI=1S/C20H25N3O3/c1-6-19(3,4)23-14-10-8-7-9-13(14)20(26)11-15-17(25)21(5)12(2)16(24)22(15)18(20)23/h6-10,12,15,18,26H,1,11H2,2-5H3/t12-,15-,18-,20-/m0/s1
InChIKeyCZUDJGHFHGEADU-IBBHNLMTSA-N
MW355.44 g/mol
LogP1.45
Rot. Bonds2

About (1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione

(1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (PubChem CID 135012333) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is (1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.

Molecular Properties

Compound Name(1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
PubChem CID135012333
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name(1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
SMILESC=CC(C)(C)N1c2ccccc2[C@@]2(O)C[C@H]3C(=O)N(C)[C@@H](C)C(=O)N3[C@@H]12
InChIInChI=1S/C20H25N3O3/c1-6-19(3,4)23-14-10-8-7-9-13(14)20(26)11-15-17(25)21(5)12(2)16(24)22(15)18(20)23/h6-10,12,15,18,26H,1,11H2,2-5H3/t12-,15-,18-,20-/m0/s1
InChIKeyCZUDJGHFHGEADU-IBBHNLMTSA-N
XLogP1.45
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione with MolForge

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Related Compounds

(1S,4S,7R,9S)-9-hydroxy-16-(2-methylbut-3-en-2-yl)-4-[[2-(2-methylbut-3-en-2-yl)-1H-indol-3-yl]methyl]-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 163072136
(1S,4R,12S,14S,17Z)-12-hydroxy-19,19-dimethyl-5-(2-methylbut-3-en-2-yl)-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-6,8,10,17,20(28),22,24,26-octaene-2,15-dione
CID 11785753
(1Z,4R,12S,14S,17Z)-12-hydroxy-19,19-dimethyl-5-(2-methylbut-3-en-2-yl)-3,5,16,21-tetrazaheptacyclo[14.13.0.03,14.04,12.06,11.020,28.022,27]nonacosa-1(29),6,8,10,17,20(28),22,24,26-nonaene-2,15-dione
CID 100990555
(1S,4R,12S,14S,17R,25S)-12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 45258468
(1R,4S,12S,14S,25R)-12,25-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 162848838
(1S,12R,15R,23R)-16-acetyl-7-iodo-12-methyl-23-(2-methylbut-3-en-2-yl)-3,11,14,16-tetrazahexacyclo[12.10.0.02,11.04,9.015,23.017,22]tetracosa-2,4(9),5,7,17,19,21-heptaene-10,13-dione
CID 118728871
(1S,4S,12R,14S,17S,25R)-12,25-dihydroxy-4,17-bis(2-methylbut-3-en-2-yl)-3,5,16,18-tetrazaheptacyclo[14.10.0.03,14.04,12.06,11.017,25.019,24]hexacosa-6,8,10,19,21,23-hexaene-2,15-dione
CID 11813534
(1S,4S,7S,9S)-16-acetyl-4-(1H-indol-3-ylmethyl)-9-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 101497170
(1R,10S,13R,15R)-10-ethyl-1-hydroxy-13-(4-oxoquinazolin-3-yl)-8,11-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-2,4,6-triene-9,12-dione
CID 122177436
9-(2-methylbut-3-en-2-yl)-16-propanoyl-4-propan-2-yl-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 74950461
(1R,4R,7S,9R)-5-methyl-9-[(1R,4R,7S,9R)-5-methyl-4-(2-methylpropyl)-3,6-dioxo-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-trien-9-yl]-4-(2-methylpropyl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione
CID 102127459
3-hydroxy-3-(2-methylbut-3-en-2-yl)-1-propan-2-ylindol-2-one
CID 122371977

Frequently Asked Questions

What is the IUPAC name of (1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The IUPAC name of (1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione (CID 135012333) is (1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione.
What is the SMILES notation for (1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The canonical SMILES for (1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is C=CC(C)(C)N1c2ccccc2[C@@]2(O)C[C@H]3C(=O)N(C)[C@@H](C)C(=O)N3[C@@H]12.
What is the InChIKey of (1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
The InChIKey is CZUDJGHFHGEADU-IBBHNLMTSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-6-19(3,4)23-14-10-8-7-9-13(14)20(26)11-15-17(25)21(5)12(2)16(24)22(15)18(20)23/h6-10,12,15,18,26H,1,11H2,2-5H3/t12-,15-,18-,20-/m0/s1.
What are the key properties of (1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione?
(1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione has a molecular weight of 355.44 g/mol, XLogP of 1.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,7S,9S)-9-hydroxy-4,5-dimethyl-16-(2-methylbut-3-en-2-yl)-2,5,16-triazatetracyclo[7.7.0.02,7.010,15]hexadeca-10,12,14-triene-3,6-dione is sourced from PubChem (CID 135012333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).