[(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol

C26H26N2O3 — CID 102198654

IUPAC[(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol
SMILESCOc1cc(OC)c2c(c1)N1C[C@@H](CO)c3ccccc3[C@@H]1[C@@H]1c3ccccc3N[C@H]21
InChIInChI=1S/C26H26N2O3/c1-30-16-11-21-24(22(12-16)31-2)25-23(19-9-5-6-10-20(19)27-25)26-18-8-4-3-7-17(18)15(14-29)13-28(21)26/h3-12,15,23,25-27,29H,13-14H2,1-2H3/t15-,23+,25-,26+/m0/s1
InChIKeyDZRMRIMRGDHGEY-HPCWBVNOSA-N
MW414.51 g/mol
LogP4.61
Rot. Bonds3

About [(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol

[(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol (PubChem CID 102198654) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is [(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol.

Molecular Properties

Compound Name[(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol
PubChem CID102198654
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name[(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol
SMILESCOc1cc(OC)c2c(c1)N1C[C@@H](CO)c3ccccc3[C@@H]1[C@@H]1c3ccccc3N[C@H]21
InChIInChI=1S/C26H26N2O3/c1-30-16-11-21-24(22(12-16)31-2)25-23(19-9-5-6-10-20(19)27-25)26-18-8-4-3-7-17(18)15(14-29)13-28(21)26/h3-12,15,23,25-27,29H,13-14H2,1-2H3/t15-,23+,25-,26+/m0/s1
InChIKeyDZRMRIMRGDHGEY-HPCWBVNOSA-N
XLogP4.61
TPSA53.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol with MolForge

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Related Compounds

[(1R,2S,10R,19R)-6-bromo-12,14-dimethoxy-23,25-dioxa-9,17-diazaheptacyclo[15.11.0.02,10.03,8.011,16.020,28.022,26]octacosa-3(8),4,6,11(16),12,14,20,22(26),27-nonaen-19-yl]methanol
CID 102198659
4-(hydroxymethyl)-5,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
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[(4S)-2-(3,4,5-trimethoxyphenyl)-3,4-dihydro-1H-isoquinolin-4-yl]methanol
CID 102233510
4-(2-chlorophenyl)-5,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 2997112
[6-amino-1-(4-methoxyphenyl)-2,3-dihydroindol-3-yl]methanol
CID 86097964
(6aS,12bR)-1,3-dimethoxy-5,6,6a,7,8,12b-hexahydrobenzo[c]phenanthrene
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3-ethylsulfanyl-6-(2,4,6-trimethoxyphenyl)-2,6,7,11b-tetrahydro-[1,2,4]triazino[1,6-c]quinazolin-1-one
CID 137220295
2-[1-(aminomethyl)-5,7-dimethoxy-1,3-dihydroisoindol-2-yl]phenol
CID 82544563
(4aR,5S,10bR)-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11748458
(4aR,5R,10bR)-5-(2-methoxyphenyl)-3,4,4a,5,6,10b-hexahydro-2H-pyrano[3,2-c]quinoline
CID 11119990
(4R)-4-(2-ethoxyphenyl)-5,7-dimethoxy-3,4-dihydro-1H-quinolin-2-one
CID 7248757
(3aS,4R,9bS)-4-(5-bromo-2-methoxyphenyl)-3a,4,5,9b-tetrahydro-3H-cyclopenta[c]quinoline
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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol?
The IUPAC name of [(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol (CID 102198654) is [(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol.
What is the SMILES notation for [(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol?
The canonical SMILES for [(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol is COc1cc(OC)c2c(c1)N1C[C@@H](CO)c3ccccc3[C@@H]1[C@@H]1c3ccccc3N[C@H]21.
What is the InChIKey of [(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol?
The InChIKey is DZRMRIMRGDHGEY-HPCWBVNOSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-30-16-11-21-24(22(12-16)31-2)25-23(19-9-5-6-10-20(19)27-25)26-18-8-4-3-7-17(18)15(14-29)13-28(21)26/h3-12,15,23,25-27,29H,13-14H2,1-2H3/t15-,23+,25-,26+/m0/s1.
What are the key properties of [(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol?
[(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol has a molecular weight of 414.51 g/mol, XLogP of 4.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,10S,19S)-12,14-dimethoxy-9,17-diazahexacyclo[15.8.0.02,10.03,8.011,16.020,25]pentacosa-3,5,7,11(16),12,14,20,22,24-nonaen-19-yl]methanol is sourced from PubChem (CID 102198654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).