(1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol

C34H42N6O — CID 139524442

IUPAC(1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol
SMILES[H]/N=C(C1=C/c2cccnc2CCCC/1)\c1nc([C@H](C)O)c(C(=C)CCC2(CCC)Cc3ccccc3[C@H]2N)nc1N
InChIInChI=1S/C34H42N6O/c1-4-16-34(20-25-11-5-7-13-26(25)32(34)36)17-15-21(2)29-30(22(3)41)39-31(33(37)40-29)28(35)24-10-6-8-14-27-23(19-24)12-9-18-38-27/h5,7,9,11-13,18-19,22,32,35,41H,2,4,6,8,10,14-17,20,36H2,1,3H3,(H2,37,40)/b24-19+,35-28-/t22-,32+,34?/m0/s1
InChIKeyQOWMYSAFODWZBY-OGJRURBOSA-N
MW550.75 g/mol
LogP6.52
Rot. Bonds9

About (1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol

(1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol (PubChem CID 139524442) has the molecular formula C34H42N6O and a molecular weight of 550.75 g/mol. Its IUPAC name is (1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol.

Molecular Properties

Compound Name(1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol
PubChem CID139524442
Molecular FormulaC34H42N6O
Molecular Weight550.75 g/mol
Exact Mass550.34
IUPAC Name(1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol
SMILES[H]/N=C(C1=C/c2cccnc2CCCC/1)\c1nc([C@H](C)O)c(C(=C)CCC2(CCC)Cc3ccccc3[C@H]2N)nc1N
InChIInChI=1S/C34H42N6O/c1-4-16-34(20-25-11-5-7-13-26(25)32(34)36)17-15-21(2)29-30(22(3)41)39-31(33(37)40-29)28(35)24-10-6-8-14-27-23(19-24)12-9-18-38-27/h5,7,9,11-13,18-19,22,32,35,41H,2,4,6,8,10,14-17,20,36H2,1,3H3,(H2,37,40)/b24-19+,35-28-/t22-,32+,34?/m0/s1
InChIKeyQOWMYSAFODWZBY-OGJRURBOSA-N
XLogP6.52
TPSA134.79 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.75
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol?
The IUPAC name of (1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol (CID 139524442) is (1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol.
What is the SMILES notation for (1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol?
The canonical SMILES for (1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol is [H]/N=C(C1=C/c2cccnc2CCCC/1)\c1nc([C@H](C)O)c(C(=C)CCC2(CCC)Cc3ccccc3[C@H]2N)nc1N.
What is the InChIKey of (1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol?
The InChIKey is QOWMYSAFODWZBY-OGJRURBOSA-N. The full InChI is InChI=1S/C34H42N6O/c1-4-16-34(20-25-11-5-7-13-26(25)32(34)36)17-15-21(2)29-30(22(3)41)39-31(33(37)40-29)28(35)24-10-6-8-14-27-23(19-24)12-9-18-38-27/h5,7,9,11-13,18-19,22,32,35,41H,2,4,6,8,10,14-17,20,36H2,1,3H3,(H2,37,40)/b24-19+,35-28-/t22-,32+,34?/m0/s1.
What are the key properties of (1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol?
(1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol has a molecular weight of 550.75 g/mol, XLogP of 6.52, 9 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[5-amino-3-[4-[(1S)-1-amino-2-propyl-1,3-dihydroinden-2-yl]but-1-en-2-yl]-6-[(5Z)-7,8,9,10-tetrahydrocycloocta[b]pyridine-6-carboximidoyl]pyrazin-2-yl]ethanol is sourced from PubChem (CID 139524442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).