1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine]

C27H39N7O — CID 177382875

IUPAC1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine]
SMILESCC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCN(C)CC1
InChIInChI=1S/C27H39N7O/c1-20(2)22-18-30-34-24(22)31-25-29-19-27(12-14-33(3)15-13-27)11-7-4-8-16-35-23-10-6-5-9-21(23)17-28-26(34)32-25/h5-6,9-10,18,20H,4,7-8,11-17,19H2,1-3H3,(H2,28,29,31,32)
InChIKeyIWTCFRYCJSOPDP-UHFFFAOYSA-N
MW477.66 g/mol
LogP4.94
Rot. Bonds1

About 1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine]

1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine] (PubChem CID 177382875) has the molecular formula C27H39N7O and a molecular weight of 477.66 g/mol. Its IUPAC name is 1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine].

Molecular Properties

Compound Name1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine]
PubChem CID177382875
Molecular FormulaC27H39N7O
Molecular Weight477.66 g/mol
Exact Mass477.32
IUPAC Name1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine]
SMILESCC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCN(C)CC1
InChIInChI=1S/C27H39N7O/c1-20(2)22-18-30-34-24(22)31-25-29-19-27(12-14-33(3)15-13-27)11-7-4-8-16-35-23-10-6-5-9-21(23)17-28-26(34)32-25/h5-6,9-10,18,20H,4,7-8,11-17,19H2,1-3H3,(H2,28,29,31,32)
InChIKeyIWTCFRYCJSOPDP-UHFFFAOYSA-N
XLogP4.94
TPSA79.61 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.66
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine] with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine]?
The IUPAC name of 1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine] (CID 177382875) is 1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine].
What is the SMILES notation for 1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine]?
The canonical SMILES for 1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine] is CC(C)c1cnn2c3nc(nc12)NCC1(CCCCCOc2ccccc2CN3)CCN(C)CC1.
What is the InChIKey of 1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine]?
The InChIKey is IWTCFRYCJSOPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N7O/c1-20(2)22-18-30-34-24(22)31-25-29-19-27(12-14-33(3)15-13-27)11-7-4-8-16-35-23-10-6-5-9-21(23)17-28-26(34)32-25/h5-6,9-10,18,20H,4,7-8,11-17,19H2,1-3H3,(H2,28,29,31,32).
What are the key properties of 1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine]?
1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine] has a molecular weight of 477.66 g/mol, XLogP of 4.94, 1 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-methyl-22-propan-2-ylspiro[10-oxa-2,18,20,24,25,26-hexazatetracyclo[17.6.1.04,9.021,25]hexacosa-1(26),4,6,8,19,21,23-heptaene-16,4'-piperidine] is sourced from PubChem (CID 177382875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).