N,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide

C26H31N7O4 — CID 144537845

IUPACN,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide
SMILESN/N=C\N(N)c1ccc2c(n1)CCC2C(=O)N1CCN2CC(c3ccc4c(c3)CCOC4=O)OCC2C1
InChIInChI=1S/C26H31N7O4/c27-29-15-33(28)24-6-4-20-21(3-5-22(20)30-24)25(34)32-9-8-31-13-23(37-14-18(31)12-32)17-1-2-19-16(11-17)7-10-36-26(19)35/h1-2,4,6,11,15,18,21,23H,3,5,7-10,12-14,27-28H2/b29-15-
InChIKeyMJGGSPKZSMAOML-FDVSRXAVSA-N
MW505.58 g/mol
LogP0.69
Rot. Bonds4

About N,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide

N,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide (PubChem CID 144537845) has the molecular formula C26H31N7O4 and a molecular weight of 505.58 g/mol. Its IUPAC name is N,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide.

Molecular Properties

Compound NameN,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide
PubChem CID144537845
Molecular FormulaC26H31N7O4
Molecular Weight505.58 g/mol
Exact Mass505.24
IUPAC NameN,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide
SMILESN/N=C\N(N)c1ccc2c(n1)CCC2C(=O)N1CCN2CC(c3ccc4c(c3)CCOC4=O)OCC2C1
InChIInChI=1S/C26H31N7O4/c27-29-15-33(28)24-6-4-20-21(3-5-22(20)30-24)25(34)32-9-8-31-13-23(37-14-18(31)12-32)17-1-2-19-16(11-17)7-10-36-26(19)35/h1-2,4,6,11,15,18,21,23H,3,5,7-10,12-14,27-28H2/b29-15-
InChIKeyMJGGSPKZSMAOML-FDVSRXAVSA-N
XLogP0.69
TPSA139.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.58
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}

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Frequently Asked Questions

What is the IUPAC name of N,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide?
The IUPAC name of N,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide (CID 144537845) is N,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide.
What is the SMILES notation for N,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide?
The canonical SMILES for N,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide is N/N=C\N(N)c1ccc2c(n1)CCC2C(=O)N1CCN2CC(c3ccc4c(c3)CCOC4=O)OCC2C1.
What is the InChIKey of N,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide?
The InChIKey is MJGGSPKZSMAOML-FDVSRXAVSA-N. The full InChI is InChI=1S/C26H31N7O4/c27-29-15-33(28)24-6-4-20-21(3-5-22(20)30-24)25(34)32-9-8-31-13-23(37-14-18(31)12-32)17-1-2-19-16(11-17)7-10-36-26(19)35/h1-2,4,6,11,15,18,21,23H,3,5,7-10,12-14,27-28H2/b29-15-.
What are the key properties of N,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide?
N,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide has a molecular weight of 505.58 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-N-[5-[3-(1-oxo-3,4-dihydroisochromen-6-yl)-3,4,6,7,9,9a-hexahydro-1H-pyrazino[2,1-c][1,4]oxazine-8-carbonyl]-6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl]methanimidamide is sourced from PubChem (CID 144537845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).