3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene

C42H70N4S — CID 145428761

IUPAC3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene
SMILESC=CC.C=S1CCN(CCCNCC23CCC[C@@H]2C2CCC4C5(C)CCN(c6ccc(C)cn6)C(C)C5CCC4(C)[C@]2(C)CC3)CC1
InChIInChI=1S/C39H64N4S.C3H6/c1-29-10-13-35(41-27-29)43-22-19-36(3)31(30(43)2)14-16-38(5)34(36)12-11-32-33-9-7-15-39(33,18-17-37(32,38)4)28-40-20-8-21-42-23-25-44(6)26-24-42;1-3-2/h10,13,27,30-34,40H,6-9,11-12,14-26,28H2,1-5H3;3H,1H2,2H3/t30?,31?,32?,33-,34?,36?,37-,38?,39?;/m1./s1
InChIKeyQMEVICSAVHOHNI-XMHLKKPJSA-N
MW663.12 g/mol
LogP9.21
Rot. Bonds7

About 3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene

3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene (PubChem CID 145428761) has the molecular formula C42H70N4S and a molecular weight of 663.12 g/mol. Its IUPAC name is 3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene.

Molecular Properties

Compound Name3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene
PubChem CID145428761
Molecular FormulaC42H70N4S
Molecular Weight663.12 g/mol
Exact Mass662.53
IUPAC Name3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene
SMILESC=CC.C=S1CCN(CCCNCC23CCC[C@@H]2C2CCC4C5(C)CCN(c6ccc(C)cn6)C(C)C5CCC4(C)[C@]2(C)CC3)CC1
InChIInChI=1S/C39H64N4S.C3H6/c1-29-10-13-35(41-27-29)43-22-19-36(3)31(30(43)2)14-16-38(5)34(36)12-11-32-33-9-7-15-39(33,18-17-37(32,38)4)28-40-20-8-21-42-23-25-44(6)26-24-42;1-3-2/h10,13,27,30-34,40H,6-9,11-12,14-26,28H2,1-5H3;3H,1H2,2H3/t30?,31?,32?,33-,34?,36?,37-,38?,39?;/m1./s1
InChIKeyQMEVICSAVHOHNI-XMHLKKPJSA-N
XLogP9.21
TPSA31.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.12
LogP ≤ 59.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene?
The IUPAC name of 3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene (CID 145428761) is 3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene.
What is the SMILES notation for 3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene?
The canonical SMILES for 3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene is C=CC.C=S1CCN(CCCNCC23CCC[C@@H]2C2CCC4C5(C)CCN(c6ccc(C)cn6)C(C)C5CCC4(C)[C@]2(C)CC3)CC1.
What is the InChIKey of 3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene?
The InChIKey is QMEVICSAVHOHNI-XMHLKKPJSA-N. The full InChI is InChI=1S/C39H64N4S.C3H6/c1-29-10-13-35(41-27-29)43-22-19-36(3)31(30(43)2)14-16-38(5)34(36)12-11-32-33-9-7-15-39(33,18-17-37(32,38)4)28-40-20-8-21-42-23-25-44(6)26-24-42;1-3-2/h10,13,27,30-34,40H,6-9,11-12,14-26,28H2,1-5H3;3H,1H2,2H3/t30?,31?,32?,33-,34?,36?,37-,38?,39?;/m1./s1.
What are the key properties of 3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene?
3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene has a molecular weight of 663.12 g/mol, XLogP of 9.21, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-methylidene-1,4-thiazinan-4-yl)-N-[[(2R,9R)-1,2,14,18-tetramethyl-17-(5-methyl-2-pyridinyl)-17-azapentacyclo[11.8.0.02,10.05,9.014,19]henicosan-5-yl]methyl]propan-1-amine;prop-1-ene is sourced from PubChem (CID 145428761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).