(1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one

C28H34N2O4 — CID 172767570

IUPAC(1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one
SMILESCOc1c(OCc2ccccc2)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)NC3
InChIInChI=1S/C28H34N2O4/c1-33-26-22(34-17-20-5-3-2-4-6-20)10-9-21-15-23-28(32)12-11-24(31)29-18-27(28,25(21)26)13-14-30(23)16-19-7-8-19/h2-6,9-10,19,23,32H,7-8,11-18H2,1H3,(H,29,31)/t23-,27-,28-/m1/s1
InChIKeyMNEDWFFRESAOSN-XTBZXYEFSA-N
MW462.59 g/mol
LogP3.19
Rot. Bonds6

About (1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one

(1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one (PubChem CID 172767570) has the molecular formula C28H34N2O4 and a molecular weight of 462.59 g/mol. Its IUPAC name is (1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one.

Molecular Properties

Compound Name(1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one
PubChem CID172767570
Molecular FormulaC28H34N2O4
Molecular Weight462.59 g/mol
Exact Mass462.25
IUPAC Name(1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one
SMILESCOc1c(OCc2ccccc2)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)NC3
InChIInChI=1S/C28H34N2O4/c1-33-26-22(34-17-20-5-3-2-4-6-20)10-9-21-15-23-28(32)12-11-24(31)29-18-27(28,25(21)26)13-14-30(23)16-19-7-8-19/h2-6,9-10,19,23,32H,7-8,11-18H2,1H3,(H,29,31)/t23-,27-,28-/m1/s1
InChIKeyMNEDWFFRESAOSN-XTBZXYEFSA-N
XLogP3.19
TPSA71.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one with MolForge

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Related Compounds

(4aS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxy-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 59129729
(1R,9R,10S)-3-ethoxy-10-hydroxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 154733660
(1R,9R,10S,12E)-12-benzylidene-17-(cyclopropylmethyl)-10-hydroxy-3,4-dimethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 139068096
(1R,9R,10S)-18-(cyclopropylmethyl)-3,10-dihydroxy-4-methoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-14-one
CID 172795731
(1R,9S,10S)-17-(cyclopropylmethyl)-4-hydroxy-3-methoxy-10-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 21456735
(4R,4aS,12bS)-3-(cyclopropylmethyl)-7-methoxy-9-phenylmethoxy-1,2,4,5,6,7,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-4a-ol
CID 68812409
(1R,9R,10S)-17-(cyclopropylmethyl)-10-hydroxy-3-methoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 13145948
[(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-phenylmethoxy-13-(2-pyridin-2-ylacetyl)-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-4-yl] trifluoromethanesulfonate
CID 172851388
(1S,9S,10S)-3,10-dimethoxy-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-13-one
CID 15966930
1-[(1R,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-4-isocyano-3-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-yl]-2-pyridin-2-ylethanone
CID 167423447
tert-butyl (1R,9R,10S)-5-cyclopropyl-18-(cyclopropylmethyl)-10-hydroxy-4-phenylmethoxy-13,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2,4,6-triene-13-carboxylate
CID 172783349
(4S,4aS,6S,7aR,12bS)-3-(cyclopropylmethyl)-4a-hydroxy-9-phenylmethoxyspiro[1,2,4,5,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinoline-6,3'-2,4-dihydro-1H-naphthalene]-7-one
CID 15969474

Frequently Asked Questions

What is the IUPAC name of (1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one?
The IUPAC name of (1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one (CID 172767570) is (1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one.
What is the SMILES notation for (1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one?
The canonical SMILES for (1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one is COc1c(OCc2ccccc2)ccc2c1[C@]13CCN(CC4CC4)[C@H](C2)[C@]1(O)CCC(=O)NC3.
What is the InChIKey of (1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one?
The InChIKey is MNEDWFFRESAOSN-XTBZXYEFSA-N. The full InChI is InChI=1S/C28H34N2O4/c1-33-26-22(34-17-20-5-3-2-4-6-20)10-9-21-15-23-28(32)12-11-24(31)29-18-27(28,25(21)26)13-14-30(23)16-19-7-8-19/h2-6,9-10,19,23,32H,7-8,11-18H2,1H3,(H,29,31)/t23-,27-,28-/m1/s1.
What are the key properties of (1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one?
(1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one has a molecular weight of 462.59 g/mol, XLogP of 3.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,10S)-18-(cyclopropylmethyl)-10-hydroxy-3-methoxy-4-phenylmethoxy-14,18-diazatetracyclo[7.6.3.01,10.02,7]octadeca-2(7),3,5-trien-13-one is sourced from PubChem (CID 172767570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).