(10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen

C29H39N5O — CID 143464417

IUPAC(10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen
SMILESCC1C2=CC=CC1C1=NC(=NC(N3CCCC3)=CC1)Nc1cccc(c1)CN(C)C/C=C\CCO2.[H][H]
InChIInChI=1S/C29H37N5O.H2/c1-22-25-12-9-13-27(22)35-19-7-3-4-16-33(2)21-23-10-8-11-24(20-23)30-29-31-26(25)14-15-28(32-29)34-17-5-6-18-34;/h3-4,8-13,15,20,22,25H,5-7,14,16-19,21H2,1-2H3,(H,30,32);1H/b4-3-;
InChIKeyKMBJZXVQTALDSZ-LNKPDPKZSA-N
MW473.67 g/mol
LogP5.60
Rot. Bonds1

About (10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen

(10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen (PubChem CID 143464417) has the molecular formula C29H39N5O and a molecular weight of 473.67 g/mol. Its IUPAC name is (10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen.

Molecular Properties

Compound Name(10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen
PubChem CID143464417
Molecular FormulaC29H39N5O
Molecular Weight473.67 g/mol
Exact Mass473.32
IUPAC Name(10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen
SMILESCC1C2=CC=CC1C1=NC(=NC(N3CCCC3)=CC1)Nc1cccc(c1)CN(C)C/C=C\CCO2.[H][H]
InChIInChI=1S/C29H37N5O.H2/c1-22-25-12-9-13-27(22)35-19-7-3-4-16-33(2)21-23-10-8-11-24(20-23)30-29-31-26(25)14-15-28(32-29)34-17-5-6-18-34;/h3-4,8-13,15,20,22,25H,5-7,14,16-19,21H2,1-2H3,(H,30,32);1H/b4-3-;
InChIKeyKMBJZXVQTALDSZ-LNKPDPKZSA-N
XLogP5.60
TPSA52.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.67
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen 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

[(3-Methylanilino)-morpholin-4-ylmethylidene]-(1-methylpyrrolidin-2-ylidene)azanium
CID 20331655
N,N-diethyl-2-methoxyethanamine;ethane;(E)-5-[3-fluoro-5-[2-(3-methylanilino)-5H-1,3-diazepin-4-yl]cyclohepta-1,3-dien-1-yl]oxypent-2-en-1-ol
CID 143464132
(1Z)-2-methyl-1-(3-methylbut-3-en-2-ylidene)-3-[3-(morpholin-4-ylmethyl)phenyl]guanidine
CID 144182618
(4E,7E,12E)-8-ethenyl-N-ethyl-5,15-dimethyl-6-methylidene-9-oxa-2,4,15-triazabicyclo[15.3.1]henicosa-1(20),4,7,12,17(21),18-hexaen-3-imine;molecular hydrogen;propane
CID 171081189
2-Methyl-1-[4-(2-phenylethoxy)butyl]-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine
CID 109645735
1-Ethyl-2-[3-(oxan-4-ylmethoxy)propyl]-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine
CID 109645857
1-Ethyl-2-(5-methoxypentyl)-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine
CID 109645963
1-Ethyl-2-[2-(oxolan-2-yl)ethyl]-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine
CID 109646155
2-Methyl-1-[2-(oxolan-2-yl)ethyl]-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine
CID 109646437
2-Methyl-1-[3-(2-methylpropoxy)propyl]-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine
CID 109646471
2-Methyl-1-[3-(oxan-4-ylmethoxy)propyl]-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine
CID 109646587
1-(4-Ethoxybutyl)-2-methyl-3-[1-(3-pyrrolidin-1-ylphenyl)ethyl]guanidine
CID 109647021

Frequently Asked Questions

What is the IUPAC name of (10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen?
The IUPAC name of (10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen (CID 143464417) is (10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen.
What is the SMILES notation for (10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen?
The canonical SMILES for (10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen is CC1C2=CC=CC1C1=NC(=NC(N3CCCC3)=CC1)Nc1cccc(c1)CN(C)C/C=C\CCO2.[H][H].
What is the InChIKey of (10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen?
The InChIKey is KMBJZXVQTALDSZ-LNKPDPKZSA-N. The full InChI is InChI=1S/C29H37N5O.H2/c1-22-25-12-9-13-27(22)35-19-7-3-4-16-33(2)21-23-10-8-11-24(20-23)30-29-31-26(25)14-15-28(32-29)34-17-5-6-18-34;/h3-4,8-13,15,20,22,25H,5-7,14,16-19,21H2,1-2H3,(H,30,32);1H/b4-3-;.
What are the key properties of (10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen?
(10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen has a molecular weight of 473.67 g/mol, XLogP of 5.60, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (10E)-13,28-dimethyl-23-pyrrolidin-1-yl-7-oxa-13,20,22,26-tetrazatetracyclo[19.4.1.12,6.115,19]octacosa-1(26),3,5,10,15(27),16,18,21,23-nonaene;molecular hydrogen is sourced from PubChem (CID 143464417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).