propan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate

C27H35ClN3O4P — CID 130324008

IUPACpropan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCOCP(=O)(N[C@@H](C)C(=O)OC(C)C)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C27H35ClN3O4P/c1-18(2)35-27(32)19(3)30-36(33,17-34-4)31-14-11-20(12-15-31)25-24-10-9-23(28)16-22(24)8-7-21-6-5-13-29-26(21)25/h5-6,9-10,13,16,18-19H,7-8,11-12,14-15,17H2,1-4H3,(H,30,33)/t19-,36?/m0/s1
InChIKeyMUPVQCGTBUILKH-VPTCXKPOSA-N
MW532.02 g/mol
LogP5.46
Rot. Bonds7

About propan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate (PubChem CID 130324008) has the molecular formula C27H35ClN3O4P and a molecular weight of 532.02 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate
PubChem CID130324008
Molecular FormulaC27H35ClN3O4P
Molecular Weight532.02 g/mol
Exact Mass531.21
IUPAC Namepropan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate
SMILESCOCP(=O)(N[C@@H](C)C(=O)OC(C)C)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1
InChIInChI=1S/C27H35ClN3O4P/c1-18(2)35-27(32)19(3)30-36(33,17-34-4)31-14-11-20(12-15-31)25-24-10-9-23(28)16-22(24)8-7-21-6-5-13-29-26(21)25/h5-6,9-10,13,16,18-19H,7-8,11-12,14-15,17H2,1-4H3,(H,30,33)/t19-,36?/m0/s1
InChIKeyMUPVQCGTBUILKH-VPTCXKPOSA-N
XLogP5.46
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.02
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate?
The IUPAC name of propan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate (CID 130324008) is propan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate.
What is the SMILES notation for propan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate?
The canonical SMILES for propan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate is COCP(=O)(N[C@@H](C)C(=O)OC(C)C)N1CCC(=C2c3ccc(Cl)cc3CCc3cccnc32)CC1.
What is the InChIKey of propan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate?
The InChIKey is MUPVQCGTBUILKH-VPTCXKPOSA-N. The full InChI is InChI=1S/C27H35ClN3O4P/c1-18(2)35-27(32)19(3)30-36(33,17-34-4)31-14-11-20(12-15-31)25-24-10-9-23(28)16-22(24)8-7-21-6-5-13-29-26(21)25/h5-6,9-10,13,16,18-19H,7-8,11-12,14-15,17H2,1-4H3,(H,30,33)/t19-,36?/m0/s1.
What are the key properties of propan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate?
propan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate has a molecular weight of 532.02 g/mol, XLogP of 5.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-2-[[[4-(13-chloro-4-azatricyclo[9.4.0.03,8]pentadeca-1(11),3(8),4,6,12,14-hexaen-2-ylidene)piperidin-1-yl]-(methoxymethyl)phosphoryl]amino]propanoate is sourced from PubChem (CID 130324008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).