methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate

C26H30N2O5 — CID 91826402

IUPACmethyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate
SMILESCOC(=O)C1=CC2C[C@@]3(O)[C@H]4Cc5ccc(OC)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O
InChIInChI=1S/C26H30N2O5/c1-32-18-6-5-16-10-22-26(31)12-17-9-19(24(30)33-2)23(29)27-21(17)13-25(26,20(16)11-18)7-8-28(22)14-15-3-4-15/h5-6,9,11,15,17,22,31H,3-4,7-8,10,12-14H2,1-2H3/t17?,22-,25-,26-/m1/s1
InChIKeyQMGRDINXIYHYAD-DFPYSMAISA-N
MW450.54 g/mol
LogP2.20
Rot. Bonds4

About methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate

methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate (PubChem CID 91826402) has the molecular formula C26H30N2O5 and a molecular weight of 450.54 g/mol. Its IUPAC name is methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate.

Molecular Properties

Compound Namemethyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate
PubChem CID91826402
Molecular FormulaC26H30N2O5
Molecular Weight450.54 g/mol
Exact Mass450.22
IUPAC Namemethyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate
SMILESCOC(=O)C1=CC2C[C@@]3(O)[C@H]4Cc5ccc(OC)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O
InChIInChI=1S/C26H30N2O5/c1-32-18-6-5-16-10-22-26(31)12-17-9-19(24(30)33-2)23(29)27-21(17)13-25(26,20(16)11-18)7-8-28(22)14-15-3-4-15/h5-6,9,11,15,17,22,31H,3-4,7-8,10,12-14H2,1-2H3/t17?,22-,25-,26-/m1/s1
InChIKeyQMGRDINXIYHYAD-DFPYSMAISA-N
XLogP2.20
TPSA88.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Analyze methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate with MolForge

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Related Compounds

(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
(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
(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
(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
(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
12-amino-16-(cyclopropylmethyl)-4-methoxy-16-azatetracyclo[7.4.3.01,10.02,7]hexadeca-2(7),3,5-trien-10-ol
CID 123299823
(1R,9R,10S,13S)-17-(cyclopropylmethyl)-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-10,13-diol
CID 118203341
[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
N-[(1R,9R,10S,12S)-17-(cyclopropylmethyl)-10,13-dihydroxy-4-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-12-yl]-2-methylpropanamide
CID 118203375
(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
(1R,3S,9S,10R)-4,20-bis(cyclopropylmethyl)-9-hydroxy-15-methoxy-4,20-diazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-6,12(17),13,15-tetraen-5-one
CID 121389062
(1R,9S,10R)-5-cyclohexyl-20-(cyclopropylmethyl)-15-methoxy-6-methyl-4,5,20-triazapentacyclo[8.7.3.01,9.03,7.012,17]icosa-3,6,12(17),13,15-pentaen-9-ol
CID 168721682

Frequently Asked Questions

What is the IUPAC name of methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate?
The IUPAC name of methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate (CID 91826402) is methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate.
What is the SMILES notation for methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate?
The canonical SMILES for methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate is COC(=O)C1=CC2C[C@@]3(O)[C@H]4Cc5ccc(OC)cc5[C@@]3(CCN4CC3CC3)CC2=NC1=O.
What is the InChIKey of methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate?
The InChIKey is QMGRDINXIYHYAD-DFPYSMAISA-N. The full InChI is InChI=1S/C26H30N2O5/c1-32-18-6-5-16-10-22-26(31)12-17-9-19(24(30)33-2)23(29)27-21(17)13-25(26,20(16)11-18)7-8-28(22)14-15-3-4-15/h5-6,9,11,15,17,22,31H,3-4,7-8,10,12-14H2,1-2H3/t17?,22-,25-,26-/m1/s1.
What are the key properties of methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate?
methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate has a molecular weight of 450.54 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,10S,11R)-21-(cyclopropylmethyl)-10-hydroxy-16-methoxy-5-oxo-4,21-diazapentacyclo[9.7.3.01,10.03,8.013,18]henicosa-3,6,13(18),14,16-pentaene-6-carboxylate is sourced from PubChem (CID 91826402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).