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

C40H31N3O2 — CID 118860890

IUPAC9-[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
SMILESC1=CC2=C(CC1)N(c1ccc3c(c1)Oc1ccccc1-c1ccccc1Oc1cc(C4=CCNC=C4)ccc1-3)C1C=NC=CC21
InChIInChI=1S/C40H31N3O2/c1-4-10-35-29(7-1)30-19-22-42-25-36(30)43(35)28-14-16-34-33-15-13-27(26-17-20-41-21-18-26)23-39(33)44-37-11-5-2-8-31(37)32-9-3-6-12-38(32)45-40(34)24-28/h1-3,5-9,11-20,22-25,30,36,41H,4,10,21H2
InChIKeyBCVYELLTYRNHIP-UHFFFAOYSA-N
MW585.71 g/mol
LogP9.43
Rot. Bonds2

About 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

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 (PubChem CID 118860890) has the molecular formula C40H31N3O2 and a molecular weight of 585.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[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
PubChem CID118860890
Molecular FormulaC40H31N3O2
Molecular Weight585.71 g/mol
Exact Mass585.24
IUPAC Name9-[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
SMILESC1=CC2=C(CC1)N(c1ccc3c(c1)Oc1ccccc1-c1ccccc1Oc1cc(C4=CCNC=C4)ccc1-3)C1C=NC=CC21
InChIInChI=1S/C40H31N3O2/c1-4-10-35-29(7-1)30-19-22-42-25-36(30)43(35)28-14-16-34-33-15-13-27(26-17-20-41-21-18-26)23-39(33)44-37-11-5-2-8-31(37)32-9-3-6-12-38(32)45-40(34)24-28/h1-3,5-9,11-20,22-25,30,36,41H,4,10,21H2
InChIKeyBCVYELLTYRNHIP-UHFFFAOYSA-N
XLogP9.43
TPSA46.09 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.71
LogP ≤ 59.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-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
4-[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]-9-phenylcarbazole
CID 118860701
9-[24-(1,2-dihydropyridin-3-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-dihydrocarbazole
CID 118860955
N-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)phenyl]phenyl]-N-[4-[4-(4-methylphenyl)phenyl]phenyl]-4-phenylaniline
CID 167211102
9-[24-(2-pyridin-3-yl-4-pyridinyl)-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-dihydropyrido[3,4-b]indole
CID 118860733
3-[9-[4-(1,2-dihydropyridin-4-yl)phenyl]carbazol-3-yl]-9-phenylcarbazole
CID 145299536
9-(4-phenylcyclohexa-1,5-dien-1-yl)-7-triphenylen-2-yl-1,2,4b,8a-tetrahydrocarbazole
CID 137397812
4-(2-bromophenyl)-1,2-dihydropyridine
CID 173278953
9-(9,9-dimethylfluoren-3-yl)-6-[8-methyl-9-(3-phenylphenyl)-4-tricyclo[9.4.0.02,7]pentadeca-1(15),2(7),3,5,11,13-hexaenyl]-1,2,4b,8a-tetrahydrocarbazole
CID 146658648
4-[4-[3-[4-(1,2-dihydropyridin-4-yl)phenyl]-5-fluoranthen-3-ylphenyl]phenyl]-1,2-dihydropyridine
CID 126746430
9-[4-[4-(1,2,4b,8a-tetrahydrocarbazol-9-yl)-2-methylphenyl]-3-methylphenyl]-2-ethyl-3,4,4b,8a-tetrahydrocarbazole
CID 126604407

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C1=CC2=C(CC1)N(c1ccc3c(c1)Oc1ccccc1-c1ccccc1Oc1cc(C4=CCNC=C4)ccc1-3)C1C=NC=CC21.
What is the InChIKey of 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?
The InChIKey is BCVYELLTYRNHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H31N3O2/c1-4-10-35-29(7-1)30-19-22-42-25-36(30)43(35)28-14-16-34-33-15-13-27(26-17-20-41-21-18-26)23-39(33)44-37-11-5-2-8-31(37)32-9-3-6-12-38(32)45-40(34)24-28/h1-3,5-9,11-20,22-25,30,36,41H,4,10,21H2.
What are the key properties of 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?
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 has a molecular weight of 585.71 g/mol, XLogP of 9.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118860890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).