N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide

C20H30N4O2 — CID 139904527

IUPACN-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide
SMILESNN/C=N/CCCc1cc(O)cc2c1C[C@H]1NCC[C@@]23CC(O)CC[C@@H]13
InChIInChI=1S/C20H30N4O2/c21-24-12-22-6-1-2-13-8-15(26)9-18-16(13)10-19-17-4-3-14(25)11-20(17,18)5-7-23-19/h8-9,12,14,17,19,23,25-26H,1-7,10-11,21H2,(H,22,24)/t14?,17-,19+,20-/m0/s1
InChIKeyOYLAFHITWYKQFA-ZDOSKEGBSA-N
MW358.49 g/mol
LogP1.13
Rot. Bonds5

About N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide

N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide (PubChem CID 139904527) has the molecular formula C20H30N4O2 and a molecular weight of 358.49 g/mol. Its IUPAC name is N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide.

Molecular Properties

Compound NameN-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide
PubChem CID139904527
Molecular FormulaC20H30N4O2
Molecular Weight358.49 g/mol
Exact Mass358.24
IUPAC NameN-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide
SMILESNN/C=N/CCCc1cc(O)cc2c1C[C@H]1NCC[C@@]23CC(O)CC[C@@H]13
InChIInChI=1S/C20H30N4O2/c21-24-12-22-6-1-2-13-8-15(26)9-18-16(13)10-19-17-4-3-14(25)11-20(17,18)5-7-23-19/h8-9,12,14,17,19,23,25-26H,1-7,10-11,21H2,(H,22,24)/t14?,17-,19+,20-/m0/s1
InChIKeyOYLAFHITWYKQFA-ZDOSKEGBSA-N
XLogP1.13
TPSA102.90 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.49
LogP ≤ 51.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide 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

(1S,9R,10R,13R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-6,13-diol
CID 141386502
(1S,9R,10R,13R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5,11-tetraene-4,13-diol
CID 154353753
(1S,9R,10R,12S)-12-(cyclopentylmethyl)-6-(cyclopropylmethyl)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-13-one
CID 90259001
(1S,9R,10R,13S)-13-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 90870697
(1R,9R,10R)-6-(N-hydroxyanilino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-ol
CID 87216157
5-[(1R,9R,10R)-6-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-5-yl]pentan-1-ol;hydrochloride
CID 141144811
(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-6-ol
CID 54327511
2-[(1R,9R,10S)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71285765
(1R,9S,10S,13S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene-4,13-diol
CID 162462697
[(1R,9R,10R)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]methanesulfonic acid
CID 141461183
6-(cyclopropylmethyl)-12-(methylamino)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-4,10,13-triol
CID 118195540
4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-triene-5-carbaldehyde
CID 75580501

Frequently Asked Questions

What is the IUPAC name of N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide?
The IUPAC name of N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide (CID 139904527) is N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide.
What is the SMILES notation for N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide?
The canonical SMILES for N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide is NN/C=N/CCCc1cc(O)cc2c1C[C@H]1NCC[C@@]23CC(O)CC[C@@H]13.
What is the InChIKey of N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide?
The InChIKey is OYLAFHITWYKQFA-ZDOSKEGBSA-N. The full InChI is InChI=1S/C20H30N4O2/c21-24-12-22-6-1-2-13-8-15(26)9-18-16(13)10-19-17-4-3-14(25)11-20(17,18)5-7-23-19/h8-9,12,14,17,19,23,25-26H,1-7,10-11,21H2,(H,22,24)/t14?,17-,19+,20-/m0/s1.
What are the key properties of N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide?
N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide has a molecular weight of 358.49 g/mol, XLogP of 1.13, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-[3-[(1S,9R,10R)-4,13-dihydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2,4,6-trien-6-yl]propyl]methanimidamide is sourced from PubChem (CID 139904527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).