3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine

C27H29N5OS — CID 165058938

IUPAC3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine
SMILESCc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1sc(C)nc1-2
InChIInChI=1S/C27H29N5OS/c1-14-5-8-20-22(9-14)16(3)33-23-10-19(12-29-27(23)28)26-21(11-24-25(20)30-17(4)34-24)15(2)31-32(26)13-18-6-7-18/h5,8-10,12,16,18H,6-7,11,13H2,1-4H3,(H2,28,29)
InChIKeySWABANNRGUHWNI-UHFFFAOYSA-N
MW471.63 g/mol
LogP6.03
Rot. Bonds2

About 3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine

3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine (PubChem CID 165058938) has the molecular formula C27H29N5OS and a molecular weight of 471.63 g/mol. Its IUPAC name is 3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine.

Molecular Properties

Compound Name3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine
PubChem CID165058938
Molecular FormulaC27H29N5OS
Molecular Weight471.63 g/mol
Exact Mass471.21
IUPAC Name3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine
SMILESCc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1sc(C)nc1-2
InChIInChI=1S/C27H29N5OS/c1-14-5-8-20-22(9-14)16(3)33-23-10-19(12-29-27(23)28)26-21(11-24-25(20)30-17(4)34-24)15(2)31-32(26)13-18-6-7-18/h5,8-10,12,16,18H,6-7,11,13H2,1-4H3,(H2,28,29)
InChIKeySWABANNRGUHWNI-UHFFFAOYSA-N
XLogP6.03
TPSA78.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.63
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine?
The IUPAC name of 3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine (CID 165058938) is 3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine.
What is the SMILES notation for 3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine?
The canonical SMILES for 3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine is Cc1ccc2c(c1)C(C)Oc1cc(cnc1N)-c1c(c(C)nn1CC1CC1)Cc1sc(C)nc1-2.
What is the InChIKey of 3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine?
The InChIKey is SWABANNRGUHWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N5OS/c1-14-5-8-20-22(9-14)16(3)33-23-10-19(12-29-27(23)28)26-21(11-24-25(20)30-17(4)34-24)15(2)31-32(26)13-18-6-7-18/h5,8-10,12,16,18H,6-7,11,13H2,1-4H3,(H2,28,29).
What are the key properties of 3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine?
3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine has a molecular weight of 471.63 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethyl)-5,10,16,19-tetramethyl-20-oxa-9-thia-3,4,11,23-tetrazapentacyclo[19.3.1.02,6.08,12.013,18]pentacosa-1(25),2(6),4,8(12),10,13(18),14,16,21,23-decaen-22-amine is sourced from PubChem (CID 165058938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).