(1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one

C27H34N4O4 — CID 135105812

IUPAC(1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
SMILESCOc1ccc2cc1OCCCCN(C(=O)c1cccnc1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12
InChIInChI=1S/C27H34N4O4/c1-34-24-9-8-19-15-25(24)35-13-3-2-11-30(27(33)20-6-4-10-28-16-20)18-26(32)29-17-21-14-23(19)31-12-5-7-22(21)31/h4,6,8-10,15-16,21-23H,2-3,5,7,11-14,17-18H2,1H3,(H,29,32)/t21-,22+,23-/m1/s1
InChIKeyDPOGHJDGNIEIEE-XPWALMASSA-N
MW478.59 g/mol
LogP3.05
Rot. Bonds2

About (1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one

(1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one (PubChem CID 135105812) has the molecular formula C27H34N4O4 and a molecular weight of 478.59 g/mol. Its IUPAC name is (1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one.

Molecular Properties

Compound Name(1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
PubChem CID135105812
Molecular FormulaC27H34N4O4
Molecular Weight478.59 g/mol
Exact Mass478.26
IUPAC Name(1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
SMILESCOc1ccc2cc1OCCCCN(C(=O)c1cccnc1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12
InChIInChI=1S/C27H34N4O4/c1-34-24-9-8-19-15-25(24)35-13-3-2-11-30(27(33)20-6-4-10-28-16-20)18-26(32)29-17-21-14-23(19)31-12-5-7-22(21)31/h4,6,8-10,15-16,21-23H,2-3,5,7,11-14,17-18H2,1H3,(H,29,32)/t21-,22+,23-/m1/s1
InChIKeyDPOGHJDGNIEIEE-XPWALMASSA-N
XLogP3.05
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.59
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one with MolForge

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Related Compounds

(1R,17R,18S)-12-(5-acetylthiophene-2-carbonyl)-5-methoxy-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135117891
(1R,17R,18S)-5-methoxy-12-(5-phenyl-1,2-oxazole-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135120341
(1R,17R,18S)-5-methoxy-12-(6-methoxy-3-methyl-1-benzofuran-2-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135097427
(1R,17R,18S)-5-methoxy-12-[3-(6-oxo-1H-pyridazin-3-yl)propanoyl]-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one
CID 135115122
23-methoxy-17-(pyridine-3-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
CID 137340415
23-methoxy-17-(pyridine-4-carbonyl)-11,21-dioxa-5,14,17-triazatetracyclo[20.3.1.16,10.02,7]heptacosa-1(26),6,8,10(27),22,24-hexaene-4,15-dione
CID 137343175
(2S,6R)-12-(1-acetylpiperidine-4-carbonyl)-4-(5-chloropyridine-3-carbonyl)-17-methoxy-15-oxa-4,8,12-triazatricyclo[14.3.1.02,6]icosa-1(20),16,18-trien-7-one
CID 155909467
[(8R,9R,10S)-10-(hydroxymethyl)-9-[4-(2-methoxyphenyl)phenyl]-1,6-diazabicyclo[6.2.0]decan-6-yl]-pyridin-3-ylmethanone
CID 54666578
(3-fluoro-4-methoxyphenyl)-[4-(pyridine-3-carbonyl)-1,4-diazepan-1-yl]methanone
CID 110808459
17-(2,3-dihydro-1,4-benzodioxine-5-carbonyl)-24-methoxy-11,22-dioxa-5,14,17-triazatetracyclo[21.3.1.16,10.02,7]octacosa-1(27),6,8,10(28),23,25-hexaene-4,15-dione
CID 137342178
(4-methoxy-3-methylphenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
CID 110802881
(3R,8R)-25-fluoro-14-methoxy-6-(pyridine-3-carbonyl)-2,12-dioxa-6,9,21-triazatetracyclo[21.3.1.113,17.03,8]octacosa-1(26),13,15,17(28),23(27),24-hexaene-10,20-dione
CID 169419874

Frequently Asked Questions

What is the IUPAC name of (1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
The IUPAC name of (1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one (CID 135105812) is (1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one.
What is the SMILES notation for (1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
The canonical SMILES for (1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one is COc1ccc2cc1OCCCCN(C(=O)c1cccnc1)CC(=O)NC[C@H]1C[C@H]2N2CCC[C@@H]12.
What is the InChIKey of (1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
The InChIKey is DPOGHJDGNIEIEE-XPWALMASSA-N. The full InChI is InChI=1S/C27H34N4O4/c1-34-24-9-8-19-15-25(24)35-13-3-2-11-30(27(33)20-6-4-10-28-16-20)18-26(32)29-17-21-14-23(19)31-12-5-7-22(21)31/h4,6,8-10,15-16,21-23H,2-3,5,7,11-14,17-18H2,1H3,(H,29,32)/t21-,22+,23-/m1/s1.
What are the key properties of (1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one?
(1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one has a molecular weight of 478.59 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,17R,18S)-5-methoxy-12-(pyridine-3-carbonyl)-7-oxa-12,15,22-triazatetracyclo[15.5.1.12,6.018,22]tetracosa-2(24),3,5-trien-14-one is sourced from PubChem (CID 135105812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).