tert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

C33H39Cl2N5O2 — CID 139524093

IUPACtert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
SMILES[H]/N=C(\c1ccnc(Cl)c1Cl)c1ncc(C(=C)CCCC2(CCC)Cc3ccccc3[C@H]2NC(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C33H39Cl2N5O2/c1-7-15-33(18-22-12-8-9-13-23(22)29(33)40-31(41)42-32(4,5)6)16-10-11-20(2)25-19-38-28(21(3)39-25)27(36)24-14-17-37-30(35)26(24)34/h8-9,12-14,17,19,29,36H,2,7,10-11,15-16,18H2,1,3-6H3,(H,40,41)/b36-27+/t29-,33?/m1/s1
InChIKeyBIRUFXKJFPNDAH-OEYMHFKWSA-N
MW608.61 g/mol
LogP8.70
Rot. Bonds10

About tert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate

tert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (PubChem CID 139524093) has the molecular formula C33H39Cl2N5O2 and a molecular weight of 608.61 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
PubChem CID139524093
Molecular FormulaC33H39Cl2N5O2
Molecular Weight608.61 g/mol
Exact Mass607.25
IUPAC Nametert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate
SMILES[H]/N=C(\c1ccnc(Cl)c1Cl)c1ncc(C(=C)CCCC2(CCC)Cc3ccccc3[C@H]2NC(=O)OC(C)(C)C)nc1C
InChIInChI=1S/C33H39Cl2N5O2/c1-7-15-33(18-22-12-8-9-13-23(22)29(33)40-31(41)42-32(4,5)6)16-10-11-20(2)25-19-38-28(21(3)39-25)27(36)24-14-17-37-30(35)26(24)34/h8-9,12-14,17,19,29,36H,2,7,10-11,15-16,18H2,1,3-6H3,(H,40,41)/b36-27+/t29-,33?/m1/s1
InChIKeyBIRUFXKJFPNDAH-OEYMHFKWSA-N
XLogP8.70
TPSA100.85 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.61
LogP ≤ 58.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate (CID 139524093) is tert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is [H]/N=C(\c1ccnc(Cl)c1Cl)c1ncc(C(=C)CCCC2(CCC)Cc3ccccc3[C@H]2NC(=O)OC(C)(C)C)nc1C.
What is the InChIKey of tert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
The InChIKey is BIRUFXKJFPNDAH-OEYMHFKWSA-N. The full InChI is InChI=1S/C33H39Cl2N5O2/c1-7-15-33(18-22-12-8-9-13-23(22)29(33)40-31(41)42-32(4,5)6)16-10-11-20(2)25-19-38-28(21(3)39-25)27(36)24-14-17-37-30(35)26(24)34/h8-9,12-14,17,19,29,36H,2,7,10-11,15-16,18H2,1,3-6H3,(H,40,41)/b36-27+/t29-,33?/m1/s1.
What are the key properties of tert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate?
tert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate has a molecular weight of 608.61 g/mol, XLogP of 8.70, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-[4-[5-(2,3-dichloropyridine-4-carboximidoyl)-6-methylpyrazin-2-yl]pent-4-enyl]-2-propyl-1,3-dihydroinden-1-yl]carbamate is sourced from PubChem (CID 139524093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).