tert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C30H43ClN4O4 — CID 135313626

IUPACtert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)NCCCCN(Cc1ncccc1Cl)CC1Cc2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H43ClN4O4/c1-29(2,3)38-27(36)33-15-9-10-17-34(21-26-25(31)14-11-16-32-26)20-24-18-22-12-7-8-13-23(22)19-35(24)28(37)39-30(4,5)6/h7-8,11-14,16,24H,9-10,15,17-21H2,1-6H3,(H,33,36)
InChIKeyKRFAWOCYWHHTIS-UHFFFAOYSA-N
MW559.15 g/mol
LogP6.20
Rot. Bonds9

About tert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 135313626) has the molecular formula C30H43ClN4O4 and a molecular weight of 559.15 g/mol. Its IUPAC name is tert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID135313626
Molecular FormulaC30H43ClN4O4
Molecular Weight559.15 g/mol
Exact Mass558.30
IUPAC Nametert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)NCCCCN(Cc1ncccc1Cl)CC1Cc2ccccc2CN1C(=O)OC(C)(C)C
InChIInChI=1S/C30H43ClN4O4/c1-29(2,3)38-27(36)33-15-9-10-17-34(21-26-25(31)14-11-16-32-26)20-24-18-22-12-7-8-13-23(22)19-35(24)28(37)39-30(4,5)6/h7-8,11-14,16,24H,9-10,15,17-21H2,1-6H3,(H,33,36)
InChIKeyKRFAWOCYWHHTIS-UHFFFAOYSA-N
XLogP6.20
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.15
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 135313626) is tert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)NCCCCN(Cc1ncccc1Cl)CC1Cc2ccccc2CN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is KRFAWOCYWHHTIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H43ClN4O4/c1-29(2,3)38-27(36)33-15-9-10-17-34(21-26-25(31)14-11-16-32-26)20-24-18-22-12-7-8-13-23(22)19-35(24)28(37)39-30(4,5)6/h7-8,11-14,16,24H,9-10,15,17-21H2,1-6H3,(H,33,36).
What are the key properties of tert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 559.15 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[(3-chloro-2-pyridinyl)methyl-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]amino]methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 135313626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).