(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide

C40H42ClN7O6 — CID 135857288

IUPAC(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESCN1CCN(C(=O)N[C@@H](C(=O)N2[C@H](C(=O)Nc3ccc(C#Cc4cn(C)nc4-c4cc(Cl)ccc4O)cc3)COC23CCOCC3)c2ccccc2)CC1
InChIInChI=1S/C40H42ClN7O6/c1-45-18-20-47(21-19-45)39(52)43-36(28-6-4-3-5-7-28)38(51)48-33(26-54-40(48)16-22-53-23-17-40)37(50)42-31-13-9-27(10-14-31)8-11-29-25-46(2)44-35(29)32-24-30(41)12-15-34(32)49/h3-7,9-10,12-15,24-25,33,36,49H,16-23,26H2,1-2H3,(H,42,50)(H,43,52)/t33-,36+/m0/s1
InChIKeyBOBWWIBPBMTUKD-MSEJLTFDSA-N
MW752.27 g/mol
LogP4.22
Rot. Bonds6

About (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide

(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide (PubChem CID 135857288) has the molecular formula C40H42ClN7O6 and a molecular weight of 752.27 g/mol. Its IUPAC name is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
PubChem CID135857288
Molecular FormulaC40H42ClN7O6
Molecular Weight752.27 g/mol
Exact Mass751.29
IUPAC Name(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide
SMILESCN1CCN(C(=O)N[C@@H](C(=O)N2[C@H](C(=O)Nc3ccc(C#Cc4cn(C)nc4-c4cc(Cl)ccc4O)cc3)COC23CCOCC3)c2ccccc2)CC1
InChIInChI=1S/C40H42ClN7O6/c1-45-18-20-47(21-19-45)39(52)43-36(28-6-4-3-5-7-28)38(51)48-33(26-54-40(48)16-22-53-23-17-40)37(50)42-31-13-9-27(10-14-31)8-11-29-25-46(2)44-35(29)32-24-30(41)12-15-34(32)49/h3-7,9-10,12-15,24-25,33,36,49H,16-23,26H2,1-2H3,(H,42,50)(H,43,52)/t33-,36+/m0/s1
InChIKeyBOBWWIBPBMTUKD-MSEJLTFDSA-N
XLogP4.22
TPSA141.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500752.27
LogP ≤ 54.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?
The IUPAC name of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide (CID 135857288) is (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide.
What is the SMILES notation for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?
The canonical SMILES for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide is CN1CCN(C(=O)N[C@@H](C(=O)N2[C@H](C(=O)Nc3ccc(C#Cc4cn(C)nc4-c4cc(Cl)ccc4O)cc3)COC23CCOCC3)c2ccccc2)CC1.
What is the InChIKey of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?
The InChIKey is BOBWWIBPBMTUKD-MSEJLTFDSA-N. The full InChI is InChI=1S/C40H42ClN7O6/c1-45-18-20-47(21-19-45)39(52)43-36(28-6-4-3-5-7-28)38(51)48-33(26-54-40(48)16-22-53-23-17-40)37(50)42-31-13-9-27(10-14-31)8-11-29-25-46(2)44-35(29)32-24-30(41)12-15-34(32)49/h3-7,9-10,12-15,24-25,33,36,49H,16-23,26H2,1-2H3,(H,42,50)(H,43,52)/t33-,36+/m0/s1.
What are the key properties of (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide?
(3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide has a molecular weight of 752.27 g/mol, XLogP of 4.22, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]-4-[(2R)-2-[(4-methylpiperazine-1-carbonyl)amino]-2-phenylacetyl]-1,8-dioxa-4-azaspiro[4.5]decane-3-carboxamide is sourced from PubChem (CID 135857288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).