9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid

C33H23N7O2 — CID 10187490

IUPAC9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid
SMILESNc1ccc2cc3c(nc2n1)-c1nc2c(cc1CC3)CCc1cc3cc4c(nc3nc1-2)-c1nc(C(=O)O)ccc1CC4
InChIInChI=1S/C33H23N7O2/c34-24-10-8-21-12-18-5-3-16-11-17-4-6-20-14-22-13-19-2-1-15-7-9-23(33(41)42)35-25(15)28(19)39-32(22)40-30(20)27(17)37-26(16)29(18)38-31(21)36-24/h7-14H,1-6H2,(H,41,42)(H2,34,36,38)
InChIKeyLMRXAJNRHKEWTI-UHFFFAOYSA-N
MW549.59 g/mol
LogP4.94
Rot. Bonds1

About 9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid

9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid (PubChem CID 10187490) has the molecular formula C33H23N7O2 and a molecular weight of 549.59 g/mol. Its IUPAC name is 9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid.

Molecular Properties

Compound Name9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid
PubChem CID10187490
Molecular FormulaC33H23N7O2
Molecular Weight549.59 g/mol
Exact Mass549.19
IUPAC Name9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid
SMILESNc1ccc2cc3c(nc2n1)-c1nc2c(cc1CC3)CCc1cc3cc4c(nc3nc1-2)-c1nc(C(=O)O)ccc1CC4
InChIInChI=1S/C33H23N7O2/c34-24-10-8-21-12-18-5-3-16-11-17-4-6-20-14-22-13-19-2-1-15-7-9-23(33(41)42)35-25(15)28(19)39-32(22)40-30(20)27(17)37-26(16)29(18)38-31(21)36-24/h7-14H,1-6H2,(H,41,42)(H2,34,36,38)
InChIKeyLMRXAJNRHKEWTI-UHFFFAOYSA-N
XLogP4.94
TPSA140.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.59
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid 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

6-[7-Methyl-5-[4-(trifluoromethyl)anilino]-1,8-naphthyridin-2-yl]-5-(trifluoromethyl)pyridine-2-carboxylic acid
CID 58645492
5-(Trifluoromethyl)-6-[5-[[5-(trifluoromethyl)pyridin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645518
5-(Trifluoromethyl)-6-[5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 58645711
5-(Fluoromethyl)-6-[5-[[5-(trifluoromethyl)pyrimidin-2-yl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 68344287
5-(Fluoromethyl)-6-[5-[[5-(trifluoromethyl)-2-pyridinyl]amino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 68344364
5-(Fluoromethyl)-6-[7-methyl-5-[4-(trifluoromethyl)anilino]-1,8-naphthyridin-2-yl]pyridine-2-carboxylic acid
CID 68344402
Benzonaphthyridine carboxylic
CID 129872068
1-(N-[3-(2,6-difluoro-3-pyridinyl)isoquinolin-1-yl]anilino)isoquinoline-3-carboxylic acid
CID 59399380
7-Methyl-1,8-naphthyridine-2-carboxylic acid
CID 40815981
Potassium 2,5,23,26-tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid
CID 54611434
2,5,23,26-Tetrazahexacyclo[12.12.0.03,12.04,9.016,25.019,24]hexacosa-1,3(12),4(9),5,7,13,15,19(24),20,22,25-undecaene-6,22-dicarboxylic acid
CID 396254
3,6,8,33,36,38-Hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid
CID 10165548

Frequently Asked Questions

What is the IUPAC name of 9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid?
The IUPAC name of 9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid (CID 10187490) is 9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid.
What is the SMILES notation for 9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid?
The canonical SMILES for 9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid is Nc1ccc2cc3c(nc2n1)-c1nc2c(cc1CC3)CCc1cc3cc4c(nc3nc1-2)-c1nc(C(=O)O)ccc1CC4.
What is the InChIKey of 9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid?
The InChIKey is LMRXAJNRHKEWTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H23N7O2/c34-24-10-8-21-12-18-5-3-16-11-17-4-6-20-14-22-13-19-2-1-15-7-9-23(33(41)42)35-25(15)28(19)39-32(22)40-30(20)27(17)37-26(16)29(18)38-31(21)36-24/h7-14H,1-6H2,(H,41,42)(H2,34,36,38).
What are the key properties of 9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid?
9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid has a molecular weight of 549.59 g/mol, XLogP of 4.94, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-amino-3,6,8,33,36,38-hexazanonacyclo[20.16.0.02,19.04,17.05,14.07,12.024,37.026,35.029,34]octatriaconta-1(38),2(19),3,5(14),6,8,10,12,17,22,24,26(35),29(34),30,32,36-hexadecaene-32-carboxylic acid is sourced from PubChem (CID 10187490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).