3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol

C34H39N5O2 — CID 11787741

IUPAC3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol
SMILESCCC1=C(CC)c2cc3[nH]c(cnc4ccccc4ncc4nc(cc1n2)C(CCCO)=C4C)c(C)c3CCCO
InChIInChI=1S/C34H39N5O2/c1-5-23-24(6-2)30-18-32-26(12-10-16-41)22(4)34(39-32)20-36-28-14-8-7-13-27(28)35-19-33-21(3)25(11-9-15-40)31(38-33)17-29(23)37-30/h7-8,13-14,17-20,38,40-41H,5-6,9-12,15-16H2,1-4H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19+,35-27+,36-20+,36-28+
InChIKeyGVAJDGSKEZSMON-CRYINGGQSA-N
MW549.72 g/mol
LogP7.01
Rot. Bonds8

About 3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol

3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol (PubChem CID 11787741) has the molecular formula C34H39N5O2 and a molecular weight of 549.72 g/mol. Its IUPAC name is 3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol.

Molecular Properties

Compound Name3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol
PubChem CID11787741
Molecular FormulaC34H39N5O2
Molecular Weight549.72 g/mol
Exact Mass549.31
IUPAC Name3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol
SMILESCCC1=C(CC)c2cc3[nH]c(cnc4ccccc4ncc4nc(cc1n2)C(CCCO)=C4C)c(C)c3CCCO
InChIInChI=1S/C34H39N5O2/c1-5-23-24(6-2)30-18-32-26(12-10-16-41)22(4)34(39-32)20-36-28-14-8-7-13-27(28)35-19-33-21(3)25(11-9-15-40)31(38-33)17-29(23)37-30/h7-8,13-14,17-20,38,40-41H,5-6,9-12,15-16H2,1-4H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19+,35-27+,36-20+,36-28+
InChIKeyGVAJDGSKEZSMON-CRYINGGQSA-N
XLogP7.01
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.72
LogP ≤ 57.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol with MolForge

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Related Compounds

4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),3,5,7,9,11,13,15,17,19,21,23-dodecaen-2-one
CID 177489984
3-[4,5-diethyl-24-(3-hydroxypropyl)-17-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-16-[2-(2-propoxyethoxy)ethoxy]-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol
CID 58972251
5,9,28-triethyl-4,10,27-trimethyl-13,24,29,30,31-pentazahexacyclo[24.2.1.13,6.18,11.014,23.016,21]hentriaconta-1,3(31),4,6,8,10,12,14,16,18,20,22,24,26(29),27-pentadecaene
CID 100971790
9,24-bis(3-acridin-10-ium-10-ylpropyl)-4,5-diethyl-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6(27),7,9,11,13,15,17,19,21,23-tridecaene;gadolinium(2+);diacetate;diiodide
CID 11981401
3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol;lutetium;diacetate;hydrate
CID 135886441
3,7,12,18-tetrabutyl-2,8,13,17-tetramethyl-21,22-dihydroporphyrin
CID 86190122
gallium;acetic acid;3-[4,5-diethyl-24-(3-hydroxypropyl)-16,17-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(25),2,4,6,8(26),9,11,13,15,17,19,21,23-tridecaen-9-yl]propan-1-ol
CID 135416093
acetic acid;4,5-diethyl-9,24-bis(3-hydroxypropyl)-10,23-dimethyl-13,20,26-triaza-25,27-diazanidapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1(24),3,5,7,9,11(26),12,14,16,18,20,22-dodecaen-2-one;lutetium
CID 11285803
4,15-dibutyl-9,10-diethyl-5,14-dimethyl-29,30,31,32-tetrazaheptacyclo[16.10.1.13,6.18,11.113,16.019,28.021,26]dotriaconta-1(29),2,4,6,8,10,12,14,16(30),17,19(28),21,23,25-tetradecaene
CID 101051528
2,7,12,17-tetramethyl-3,8,13,18-tetrakis(2-phenylethyl)-21,22-dihydroporphyrin
CID 11072769
4-[3-[18-[3-(4-aminophenoxy)propyl]-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propoxy]aniline
CID 70149004
4,9,14-triethyl-5,10,15-trimethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11(27),12,14,16,18(25),19,21,23-tridecaene
CID 102210129

Frequently Asked Questions

What is the IUPAC name of 3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol?
The IUPAC name of 3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol (CID 11787741) is 3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol.
What is the SMILES notation for 3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol?
The canonical SMILES for 3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol is CCC1=C(CC)c2cc3[nH]c(cnc4ccccc4ncc4nc(cc1n2)C(CCCO)=C4C)c(C)c3CCCO.
What is the InChIKey of 3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol?
The InChIKey is GVAJDGSKEZSMON-CRYINGGQSA-N. The full InChI is InChI=1S/C34H39N5O2/c1-5-23-24(6-2)30-18-32-26(12-10-16-41)22(4)34(39-32)20-36-28-14-8-7-13-27(28)35-19-33-21(3)25(11-9-15-40)31(38-33)17-29(23)37-30/h7-8,13-14,17-20,38,40-41H,5-6,9-12,15-16H2,1-4H3/b29-17-,30-18-,31-17-,32-18-,33-19-,34-20-,35-19+,35-27+,36-20+,36-28+.
What are the key properties of 3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol?
3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol has a molecular weight of 549.72 g/mol, XLogP of 7.01, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,5-diethyl-24-(3-hydroxypropyl)-10,23-dimethyl-13,20,25,26,27-pentazapentacyclo[20.2.1.13,6.18,11.014,19]heptacosa-1,3(27),4,6,8,10,12,14,16,18,20,22(25),23-tridecaen-9-yl]propan-1-ol is sourced from PubChem (CID 11787741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).