(1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione

C23H31N3O5 — CID 134590729

IUPAC(1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione
SMILESCOc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H]([C@H]2O)[C@@]1(O)CCCNC(=O)NC(=O)C3
InChIInChI=1S/C23H31N3O5/c1-31-15-5-6-16-17(11-15)22-8-10-26(13-14-3-4-14)20(19(16)28)23(22,30)7-2-9-24-21(29)25-18(27)12-22/h5-6,11,14,19-20,28,30H,2-4,7-10,12-13H2,1H3,(H2,24,25,27,29)/t19-,20-,22-,23-/m0/s1
InChIKeyMTJRMKUZHVMNRR-SQOUVECCSA-N
MW429.52 g/mol
LogP1.21
Rot. Bonds3

About (1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione

(1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione (PubChem CID 134590729) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is (1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione.

Molecular Properties

Compound Name(1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione
PubChem CID134590729
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Name(1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione
SMILESCOc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H]([C@H]2O)[C@@]1(O)CCCNC(=O)NC(=O)C3
InChIInChI=1S/C23H31N3O5/c1-31-15-5-6-16-17(11-15)22-8-10-26(13-14-3-4-14)20(19(16)28)23(22,30)7-2-9-24-21(29)25-18(27)12-22/h5-6,11,14,19-20,28,30H,2-4,7-10,12-13H2,1H3,(H2,24,25,27,29)/t19-,20-,22-,23-/m0/s1
InChIKeyMTJRMKUZHVMNRR-SQOUVECCSA-N
XLogP1.21
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione with MolForge

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Related Compounds

(1R,8R,9R,10S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one
CID 126497336
(1R,8R,9R,10S,13S)-17-(cyclopropylmethyl)-8,13-dihydroxy-4-methoxy-11-oxa-17-azapentacyclo[7.5.3.210,13.01,10.02,7]nonadeca-2(7),3,5-trien-12-one
CID 126482156
(1R,8R,9S,10S,13S)-17-(cyclopropylmethyl)-8-fluoro-10-hydroxy-4-methoxyspiro[17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-13,5'-pyrrolidine]-2',4'-dione
CID 126549678
(9S,10R)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 129061337
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 172680648
(9R,10S,12R)-16-(cyclopropylmethyl)-10-hydroxy-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-triene-12-carbonyl chloride
CID 129159258
2-(cyclopropylmethyl)-8a-hydroxy-7-(2-hydroxyethyl)-4a-(5-methoxy-2-methylphenyl)-1-methyl-1,3,4,5,7,8-hexahydroisoquinolin-6-one
CID 123696708
(1R,4aR,12aS)-2-[2-(dimethylamino)ethyl]-12a-hydroxy-4a-(5-hydroxy-2-methylphenyl)-1-methyl-1,3,4,5,9,10,11,12-octahydropyrido[4,3-f][1,3]diazecine-6,8-dione
CID 130198495
(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-13-(3-hydroxypropyl)-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172805654
[17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-12-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-yl] acetate
CID 123593405
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-4-methoxy-13-oxo-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-12-carbaldehyde
CID 90231113
(1S,9R,10S,12R)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,12-diol
CID 118203317

Frequently Asked Questions

What is the IUPAC name of (1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione?
The IUPAC name of (1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione (CID 134590729) is (1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione.
What is the SMILES notation for (1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione?
The canonical SMILES for (1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione is COc1ccc2c(c1)[C@@]13CCN(CC4CC4)[C@@H]([C@H]2O)[C@@]1(O)CCCNC(=O)NC(=O)C3.
What is the InChIKey of (1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione?
The InChIKey is MTJRMKUZHVMNRR-SQOUVECCSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-31-15-5-6-16-17(11-15)22-8-10-26(13-14-3-4-14)20(19(16)28)23(22,30)7-2-9-24-21(29)25-18(27)12-22/h5-6,11,14,19-20,28,30H,2-4,7-10,12-13H2,1H3,(H2,24,25,27,29)/t19-,20-,22-,23-/m0/s1.
What are the key properties of (1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione?
(1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione has a molecular weight of 429.52 g/mol, XLogP of 1.21, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,10R,11S,12S)-21-(cyclopropylmethyl)-10,12-dihydroxy-16-methoxy-4,6,21-triazatetracyclo[9.7.3.01,10.013,18]henicosa-13(18),14,16-triene-3,5-dione is sourced from PubChem (CID 134590729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).