N-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide

C43H58N8O2 — CID 164756226

IUPACN-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide
SMILES[H]/N=c1\cc2[nH]c(cc3nc(cc4[nH]c(cc(C)c(C=C)c1C)c(C)c4CCC(=O)NCCN(C)C)C(CCC(=O)NCCN(C)C)=C3C)c(C)c2C=C
InChIInChI=1S/C43H58N8O2/c1-12-31-26(3)22-36-29(6)33(14-16-42(52)45-18-20-50(8)9)40(47-36)25-41-34(15-17-43(53)46-19-21-51(10)11)30(7)38(49-41)24-37-28(5)32(13-2)39(48-37)23-35(44)27(31)4/h12-13,22-25,44,47-48H,1-2,14-21H2,3-11H3,(H,45,52)(H,46,53)/b26-22-,31-27+,37-24+,39-23+,41-25+,44-35+
InChIKeyLTHFOWFRMZPYHP-XHXMBSMQSA-N
MW718.99 g/mol
LogP6.60
Rot. Bonds14

About N-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide

N-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide (PubChem CID 164756226) has the molecular formula C43H58N8O2 and a molecular weight of 718.99 g/mol. Its IUPAC name is N-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide
PubChem CID164756226
Molecular FormulaC43H58N8O2
Molecular Weight718.99 g/mol
Exact Mass718.47
IUPAC NameN-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide
SMILES[H]/N=c1\cc2[nH]c(cc3nc(cc4[nH]c(cc(C)c(C=C)c1C)c(C)c4CCC(=O)NCCN(C)C)C(CCC(=O)NCCN(C)C)=C3C)c(C)c2C=C
InChIInChI=1S/C43H58N8O2/c1-12-31-26(3)22-36-29(6)33(14-16-42(52)45-18-20-50(8)9)40(47-36)25-41-34(15-17-43(53)46-19-21-51(10)11)30(7)38(49-41)24-37-28(5)32(13-2)39(48-37)23-35(44)27(31)4/h12-13,22-25,44,47-48H,1-2,14-21H2,3-11H3,(H,45,52)(H,46,53)/b26-22-,31-27+,37-24+,39-23+,41-25+,44-35+
InChIKeyLTHFOWFRMZPYHP-XHXMBSMQSA-N
XLogP6.60
TPSA133.00 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.99
LogP ≤ 56.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze N-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide?
The IUPAC name of N-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide (CID 164756226) is N-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide.
What is the SMILES notation for N-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide?
The canonical SMILES for N-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide is [H]/N=c1\cc2[nH]c(cc3nc(cc4[nH]c(cc(C)c(C=C)c1C)c(C)c4CCC(=O)NCCN(C)C)C(CCC(=O)NCCN(C)C)=C3C)c(C)c2C=C.
What is the InChIKey of N-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide?
The InChIKey is LTHFOWFRMZPYHP-XHXMBSMQSA-N. The full InChI is InChI=1S/C43H58N8O2/c1-12-31-26(3)22-36-29(6)33(14-16-42(52)45-18-20-50(8)9)40(47-36)25-41-34(15-17-43(53)46-19-21-51(10)11)30(7)38(49-41)24-37-28(5)32(13-2)39(48-37)23-35(44)27(31)4/h12-13,22-25,44,47-48H,1-2,14-21H2,3-11H3,(H,45,52)(H,46,53)/b26-22-,31-27+,37-24+,39-23+,41-25+,44-35+.
What are the key properties of N-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide?
N-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide has a molecular weight of 718.99 g/mol, XLogP of 6.60, 14 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)ethyl]-3-[5-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-14,19-bis(ethenyl)-16-imino-4,10,13,15,20-pentamethyl-21,22,23-triazatetracyclo[16.2.1.13,6.18,11]tricosa-1,3(23),4,6,8,10,12,14,17,19-decaen-9-yl]propanamide is sourced from PubChem (CID 164756226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).