9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole

C40H31N3O2 — CID 118861206

IUPAC9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole
SMILESC1=CCNC(c2ccc3c(c2)Oc2ccccc2-c2ccccc2Oc2cc(N4C5=C(C=CCN5)C5C=CC=CC54)ccc2-3)=C1
InChIInChI=1S/C40H31N3O2/c1-4-15-35-28(10-1)33-13-9-23-42-40(33)43(35)27-19-21-32-31-20-18-26(34-14-7-8-22-41-34)24-38(31)44-36-16-5-2-11-29(36)30-12-3-6-17-37(30)45-39(32)25-27/h1-21,24-25,28,35,41-42H,22-23H2
InChIKeyMPFADZXDBYPFLP-UHFFFAOYSA-N
MW585.71 g/mol
LogP8.72
Rot. Bonds2

About 9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole

9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole (PubChem CID 118861206) has the molecular formula C40H31N3O2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole.

Molecular Properties

Compound Name9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole
PubChem CID118861206
Molecular FormulaC40H31N3O2
Molecular Weight585.71 g/mol
Exact Mass585.24
IUPAC Name9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole
SMILESC1=CCNC(c2ccc3c(c2)Oc2ccccc2-c2ccccc2Oc2cc(N4C5=C(C=CCN5)C5C=CC=CC54)ccc2-3)=C1
InChIInChI=1S/C40H31N3O2/c1-4-15-35-28(10-1)33-13-9-23-42-40(33)43(35)27-19-21-32-31-20-18-26(34-14-7-8-22-41-34)24-38(31)44-36-16-5-2-11-29(36)30-12-3-6-17-37(30)45-39(32)25-27/h1-21,24-25,28,35,41-42H,22-23H2
InChIKeyMPFADZXDBYPFLP-UHFFFAOYSA-N
XLogP8.72
TPSA45.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole with MolForge

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Related Compounds

4-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2-dihydropyridine
CID 118860622
9-[24-(1,2-dihydropyridin-4-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-4a,7,8,9a-tetrahydropyrido[3,4-b]indole
CID 118860890
2-[24-(1,2-dihydropyridin-2-yl)-11,18-bis(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9(14),10,12,15(20),16,18,23,25-dodecaen-5-yl]pyridine
CID 118861048
2-[3-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4'-yl]-9-phenyl-4a,9a-dihydrocarbazole
CID 118861107
3-[11-(1,2-dihydropyridin-6-yl)-1-methyl-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-2,4,6,9(14),10,12,15,17,19,22,24-undecaen-3-yl]-9-phenylcarbazole
CID 118861042
4-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-3-yl]pyridine
CID 118861117
3-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-4-yl]-9-phenylcarbazole
CID 118860801
14'-[4-[4-(4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),3,5,12-tetraen-8-yl)phenyl]phenyl]spiro[1,9a-dihydrofluorene-9,10'-6,14-diazapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1,3(11),4(9),5,7,12,15,17,19-nonaene]
CID 163790824
9-phenyl-1-(2'-phenylspiro[3,4,8,8a-tetrahydroxanthene-9,9'-xanthene]-4-yl)-1,2,4b,8a-tetrahydrocarbazole
CID 135159187
7-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-3-yl]-9-phenyl-1,2-dihydrocarbazole
CID 118861041
3-[6-(1,2-dihydropyridin-6-yl)-9,9'-spirobi[xanthene]-3-yl]-1,2-dihydropyridine
CID 118860933
4-(1,2-dihydropyridin-6-yl)-6-phenyl-2-(2-spiro[fluorene-9,9'-xanthene]-3'-ylphenyl)pyrimidine
CID 137389212

Frequently Asked Questions

What is the IUPAC name of 9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole?
The IUPAC name of 9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole (CID 118861206) is 9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole.
What is the SMILES notation for 9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole?
The canonical SMILES for 9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole is C1=CCNC(c2ccc3c(c2)Oc2ccccc2-c2ccccc2Oc2cc(N4C5=C(C=CCN5)C5C=CC=CC54)ccc2-3)=C1.
What is the InChIKey of 9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole?
The InChIKey is MPFADZXDBYPFLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N3O2/c1-4-15-35-28(10-1)33-13-9-23-42-40(33)43(35)27-19-21-32-31-20-18-26(34-14-7-8-22-41-34)24-38(31)44-36-16-5-2-11-29(36)30-12-3-6-17-37(30)45-39(32)25-27/h1-21,24-25,28,35,41-42H,22-23H2.
What are the key properties of 9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole?
9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole has a molecular weight of 585.71 g/mol, XLogP of 8.72, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[24-(1,2-dihydropyridin-6-yl)-8,21-dioxapentacyclo[20.4.0.02,7.09,14.015,20]hexacosa-1(22),2(7),3,5,9,11,13,15,17,19,23,25-dodecaen-5-yl]-1,2,4b,8a-tetrahydropyrido[2,3-b]indole is sourced from PubChem (CID 118861206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).