N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide

C26H51N7O3 — CID 166579210

IUPACN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide
SMILESNC(CNC1CCCC(C(=O)NCC2CCCC3CCOC32)C1)N(CCCO)C(N)C1CCNCN1
InChIInChI=1S/C26H51N7O3/c27-23(33(11-3-12-34)25(28)22-8-10-29-17-32-22)16-30-21-7-2-5-19(14-21)26(35)31-15-20-6-1-4-18-9-13-36-24(18)20/h18-25,29-30,32,34H,1-17,27-28H2,(H,31,35)
InChIKeyBALRTPJNJQKVAU-UHFFFAOYSA-N
MW509.74 g/mol
LogP-0.38
Rot. Bonds12

About N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide (PubChem CID 166579210) has the molecular formula C26H51N7O3 and a molecular weight of 509.74 g/mol. Its IUPAC name is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide
PubChem CID166579210
Molecular FormulaC26H51N7O3
Molecular Weight509.74 g/mol
Exact Mass509.41
IUPAC NameN-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide
SMILESNC(CNC1CCCC(C(=O)NCC2CCCC3CCOC32)C1)N(CCCO)C(N)C1CCNCN1
InChIInChI=1S/C26H51N7O3/c27-23(33(11-3-12-34)25(28)22-8-10-29-17-32-22)16-30-21-7-2-5-19(14-21)26(35)31-15-20-6-1-4-18-9-13-36-24(18)20/h18-25,29-30,32,34H,1-17,27-28H2,(H,31,35)
InChIKeyBALRTPJNJQKVAU-UHFFFAOYSA-N
XLogP-0.38
TPSA149.93 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.74
LogP ≤ 5-0.38
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide with MolForge

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Related Compounds

N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[5-(1,3-diazinan-4-yl)-4-(2-hydroxyethyl)-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166578993
3-[[2-amino-2-[[amino(piperidin-4-yl)methyl]-(2-hydroxyethyl)amino]ethyl]amino]-N-(4-cyclohexyloxan-4-yl)cyclohexane-1-carboxamide
CID 166579410
9-amino-N-[(2-propan-2-yloxolan-3-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120991798
9-amino-N-[(2-propan-2-yloxan-3-yl)methyl]bicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120991857
N-[(4S)-6-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]-3-[[5-(1,3-diazinan-4-yl)-4-methyl-1,2,4-triazolidin-3-yl]methylamino]cyclohexane-1-carboxamide
CID 166578984
3-[[2-amino-2-(5-amino-3,5,5a,6,7,8,9,9a-octahydro-2H-pyrido[4,3-f][1,4]oxazepin-4-yl)ethyl]amino]-N-[(4R)-8-chloro-3,4,4a,5,6,7,8,8a-octahydro-2H-chromen-4-yl]cyclohexane-1-carboxamide
CID 166579451
3-amino-N-[(2-propan-2-yloxan-3-yl)methyl]cyclohexane-1-carboxamide;hydrochloride
CID 119819562
3-[[5-(1,3-diazinan-4-yl)-4-[2-(4-methyl-1,4-diazepan-1-yl)ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
CID 166579188
(3R)-N-[[(2R,3R)-2-tert-butyloxan-3-yl]methyl]piperidine-3-carboxamide
CID 124595857
3-amino-N-[(2-phenyloxan-3-yl)methyl]cyclohexane-1-carboxamide
CID 119741497
3-[[(2R,3S)-2-(4-fluorophenyl)oxolan-3-yl]methylcarbamoyl]cyclohexane-1-carboxylic acid
CID 120701748
3-[[5-(1,3-diazinan-4-yl)-4-[2-[(3-hydroxy-2,2-dimethylpropyl)amino]ethyl]-1,2,4-triazolidin-3-yl]methylamino]-N-[(3-ethylpiperidin-4-yl)methyl]cyclohexane-1-carboxamide
CID 166579360

Frequently Asked Questions

What is the IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide?
The IUPAC name of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide (CID 166579210) is N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide?
The canonical SMILES for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide is NC(CNC1CCCC(C(=O)NCC2CCCC3CCOC32)C1)N(CCCO)C(N)C1CCNCN1.
What is the InChIKey of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide?
The InChIKey is BALRTPJNJQKVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H51N7O3/c27-23(33(11-3-12-34)25(28)22-8-10-29-17-32-22)16-30-21-7-2-5-19(14-21)26(35)31-15-20-6-1-4-18-9-13-36-24(18)20/h18-25,29-30,32,34H,1-17,27-28H2,(H,31,35).
What are the key properties of N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide?
N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide has a molecular weight of 509.74 g/mol, XLogP of -0.38, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran-7-ylmethyl)-3-[[2-amino-2-[[amino(1,3-diazinan-4-yl)methyl]-(3-hydroxypropyl)amino]ethyl]amino]cyclohexane-1-carboxamide is sourced from PubChem (CID 166579210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).